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 1szs_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGQA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGE 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 0.000 175.475 175.510 -0.059 0.000 1.280 2 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 2 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 3 S N -0.982 114.671 115.700 -0.078 0.000 2.638 3 S HA 0.520 4.991 4.470 0.001 0.000 0.298 3 S C 0.682 175.230 174.600 -0.085 0.000 1.111 3 S CA -0.620 57.552 58.200 -0.047 0.000 1.027 3 S CB 1.704 64.884 63.200 -0.033 0.000 1.064 3 S HN 0.028 nan 8.310 nan 0.000 0.525 4 N N 1.642 120.332 118.700 -0.017 0.000 2.069 4 N HA -0.147 4.593 4.740 0.001 0.000 0.191 4 N C 1.580 177.067 175.510 -0.038 0.000 1.031 4 N CA 1.480 54.536 53.050 0.010 0.000 0.852 4 N CB -0.507 38.050 38.487 0.116 0.000 1.018 4 N HN 0.784 nan 8.380 nan 0.000 0.423 5 K N 1.277 121.667 120.400 -0.017 0.000 2.032 5 K HA -0.164 4.157 4.320 0.001 0.000 0.209 5 K C 1.890 178.452 176.600 -0.063 0.000 1.048 5 K CA 1.417 57.693 56.287 -0.018 0.000 0.927 5 K CB -0.079 32.416 32.500 -0.009 0.000 0.712 5 K HN 0.157 nan 8.250 nan 0.000 0.441 6 E N 0.417 120.562 120.200 -0.091 0.000 2.058 6 E HA -0.199 4.152 4.350 0.001 0.000 0.194 6 E C 2.099 178.586 176.600 -0.188 0.000 0.997 6 E CA 1.419 57.751 56.400 -0.113 0.000 0.801 6 E CB -0.032 29.602 29.700 -0.109 0.000 0.746 6 E HN 0.320 nan 8.360 nan 0.000 0.450 7 L N -0.031 120.981 121.223 -0.353 0.000 2.093 7 L HA -0.182 4.159 4.340 0.001 0.000 0.208 7 L C 2.570 179.192 176.870 -0.412 0.000 1.085 7 L CA 0.553 54.991 54.840 -0.671 0.000 0.755 7 L CB -0.305 40.795 42.059 -1.599 0.000 0.904 7 L HN 0.291 nan 8.230 nan 0.000 0.435 8 M N -0.618 118.891 119.600 -0.153 0.000 2.159 8 M HA -0.198 4.283 4.480 0.001 0.000 0.263 8 M C 2.220 178.540 176.300 0.034 0.000 1.063 8 M CA 1.653 57.009 55.300 0.093 0.000 1.110 8 M CB -0.945 31.725 32.600 0.117 0.000 1.374 8 M HN 0.330 nan 8.290 nan 0.000 0.411 9 Q N -0.380 119.408 119.800 -0.019 0.000 2.050 9 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 9 Q C 2.195 178.189 176.000 -0.009 0.000 0.980 9 Q CA 1.415 57.210 55.803 -0.013 0.000 0.840 9 Q CB -0.182 28.539 28.738 -0.028 0.000 0.898 9 Q HN 0.486 nan 8.270 nan 0.000 0.424 10 R N 0.253 120.733 120.500 -0.034 0.000 2.096 10 R HA -0.115 4.226 4.340 0.001 0.000 0.235 10 R C 2.355 178.672 176.300 0.028 0.000 1.127 10 R CA 1.121 57.210 56.100 -0.018 0.000 0.968 10 R CB -0.226 30.044 30.300 -0.051 0.000 0.861 10 R HN 0.163 nan 8.270 nan 0.000 0.440 11 R N 0.799 121.341 120.500 0.070 0.000 2.083 11 R HA -0.150 4.191 4.340 0.001 0.000 0.237 11 R C 2.257 178.599 176.300 0.070 0.000 1.137 11 R CA 2.127 58.300 56.100 0.122 0.000 0.951 11 R CB -0.233 30.197 30.300 0.218 0.000 0.851 11 R HN 0.292 nan 8.270 nan 0.000 0.434 12 S N 0.010 115.741 115.700 0.051 0.000 2.419 12 S HA -0.138 4.333 4.470 0.001 0.000 0.233 12 S C 1.790 176.404 174.600 0.024 0.000 1.016 12 S CA 0.815 59.034 58.200 0.032 0.000 0.974 12 S CB -0.059 63.154 63.200 0.022 0.000 0.786 12 S HN 0.347 nan 8.310 nan 0.000 0.492 13 Q N 0.955 120.768 119.800 0.022 0.000 2.163 13 Q HA 0.321 4.662 4.340 0.001 0.000 0.198 13 Q C 2.242 178.254 176.000 0.021 0.000 0.954 13 Q CA 1.537 57.350 55.803 0.017 0.000 0.851 13 Q CB -0.535 28.210 28.738 0.011 0.000 0.928 13 Q HN 0.749 nan 8.270 nan 0.000 0.459 14 A N -0.692 122.145 122.820 0.029 0.000 2.288 14 A HA 0.307 4.628 4.320 0.001 0.000 0.216 14 A C 0.829 178.434 177.584 0.034 0.000 1.199 14 A CA -0.098 51.958 52.037 0.031 0.000 0.891 14 A CB 0.614 19.635 19.000 0.035 0.000 0.923 14 A HN 0.167 nan 8.150 nan 0.000 0.500 15 I N 1.552 122.145 120.570 0.039 0.000 2.569 15 I HA 0.326 4.497 4.170 0.001 0.000 0.296 15 I C -2.418 173.716 176.117 0.027 0.000 1.028 15 I CA -2.509 58.812 61.300 0.036 0.000 1.082 15 I CB 2.268 40.296 38.000 0.047 0.000 1.264 15 I HN 0.009 nan 8.210 nan 0.000 0.429 16 P HA 0.080 nan 4.420 nan 0.000 0.268 16 P C 0.153 177.460 177.300 0.012 0.000 1.204 16 P CA -0.300 62.809 63.100 0.016 0.000 0.768 16 P CB 0.550 32.260 31.700 0.016 0.000 0.842 17 R N 1.843 122.347 120.500 0.007 0.000 2.241 17 R HA -0.057 4.284 4.340 0.001 0.000 0.224 17 R C 1.938 178.236 176.300 -0.004 0.000 1.101 17 R CA 1.408 57.508 56.100 0.000 0.000 0.995 17 R CB -1.429 28.868 30.300 -0.004 0.000 0.870 17 R HN 0.498 nan 8.270 nan 0.000 0.463 18 G N 1.416 110.217 108.800 0.001 0.000 2.448 18 G HA2 -0.105 3.855 3.960 0.001 0.000 0.219 18 G HA3 -0.105 3.855 3.960 0.001 0.000 0.219 18 G C 0.520 175.424 174.900 0.007 0.000 1.127 18 G CA 0.341 45.443 45.100 0.003 0.000 0.766 18 G HN 0.165 nan 8.290 nan 0.000 0.552 19 V N 2.044 121.962 119.914 0.006 0.000 2.370 19 V HA 0.466 4.587 4.120 0.001 0.000 0.257 19 V C 1.289 177.377 176.094 -0.010 0.000 1.064 19 V CA -0.576 61.727 62.300 0.004 0.000 0.975 19 V CB 0.164 31.988 31.823 0.001 0.000 1.067 19 V HN 0.252 nan 8.190 nan 0.000 0.485 20 G N 3.788 112.580 108.800 -0.013 0.000 2.664 20 G HA2 0.358 4.319 3.960 0.001 0.000 0.242 20 G HA3 0.358 4.319 3.960 0.001 0.000 0.242 20 G C -0.275 174.594 174.900 -0.050 0.000 1.225 20 G CA -0.118 44.962 45.100 -0.034 0.000 0.849 20 G HN 0.663 nan 8.290 nan 0.000 0.581 21 Q N 0.328 120.087 119.800 -0.069 0.000 2.533 21 Q HA 0.282 4.623 4.340 0.001 0.000 0.251 21 Q C 0.953 176.875 176.000 -0.130 0.000 0.966 21 Q CA -0.634 55.117 55.803 -0.086 0.000 0.714 21 Q CB 0.854 29.556 28.738 -0.060 0.000 1.284 21 Q HN 0.312 nan 8.270 nan 0.000 0.478 22 I N 1.581 122.043 120.570 -0.180 0.000 2.226 22 I HA -0.136 4.035 4.170 0.001 0.000 0.245 22 I C 0.365 176.154 176.117 -0.547 0.000 1.100 22 I CA 1.254 62.342 61.300 -0.353 0.000 1.374 22 I CB -0.559 37.200 38.000 -0.402 0.000 1.057 22 I HN 0.573 nan 8.210 nan 0.000 0.413 23 H N 2.038 121.057 119.070 -0.086 0.000 2.589 23 H HA 0.270 4.827 4.556 0.001 0.000 0.335 23 H C -2.011 173.269 175.328 -0.079 0.000 1.019 23 H CA -2.056 53.938 56.048 -0.090 0.000 1.213 23 H CB 1.598 31.280 29.762 -0.134 0.000 1.472 23 H HN 0.007 nan 8.280 nan 0.000 0.508 24 P HA 0.223 nan 4.420 nan 0.000 0.226 24 P C -0.387 176.986 177.300 0.122 0.000 1.783 24 P CA 0.248 63.394 63.100 0.077 0.000 0.980 24 P CB -0.354 31.387 31.700 0.068 0.000 1.967 25 I N 1.145 121.763 120.570 0.080 0.000 2.619 25 I HA 0.353 4.523 4.170 0.001 0.000 0.292 25 I C -0.489 175.670 176.117 0.070 0.000 1.100 25 I CA -1.074 60.281 61.300 0.093 0.000 1.043 25 I CB 2.077 40.012 38.000 -0.108 0.000 1.239 25 I HN -0.148 nan 8.210 nan 0.000 0.420 26 F N 4.174 124.111 119.950 -0.022 0.000 2.361 26 F HA 0.576 5.104 4.527 0.002 0.000 0.364 26 F C 0.785 176.581 175.800 -0.007 0.000 1.117 26 F CA -0.585 57.408 58.000 -0.011 0.000 1.071 26 F CB 1.388 40.392 39.000 0.006 0.000 1.188 26 F HN 0.436 nan 8.300 nan 0.000 0.464 27 A N 2.665 125.507 122.820 0.036 0.000 2.407 27 A HA 0.241 4.561 4.320 0.001 0.000 0.248 27 A C 0.761 178.402 177.584 0.096 0.000 1.082 27 A CA 0.058 52.116 52.037 0.034 0.000 0.785 27 A CB 0.321 19.293 19.000 -0.047 0.000 1.020 27 A HN 0.826 nan 8.150 nan 0.000 0.489 28 D N -0.028 120.447 120.400 0.125 0.000 2.716 28 D HA 0.119 4.760 4.640 0.001 0.000 0.273 28 D C 0.690 177.042 176.300 0.087 0.000 1.024 28 D CA 0.725 54.792 54.000 0.112 0.000 0.944 28 D CB 0.260 41.132 40.800 0.118 0.000 1.186 28 D HN 0.723 nan 8.370 nan 0.000 0.485 29 R N -0.655 119.925 120.500 0.134 0.000 2.781 29 R HA 0.845 5.186 4.340 0.001 0.000 0.269 29 R C -1.663 174.773 176.300 0.227 0.000 1.025 29 R CA -1.095 55.074 56.100 0.115 0.000 0.914 29 R CB 1.532 31.850 30.300 0.030 0.000 1.236 29 R HN -0.006 nan 8.270 nan 0.000 0.465 30 A N 0.366 123.284 122.820 0.164 0.000 2.610 30 A HA 0.658 4.978 4.320 0.001 0.000 0.291 30 A C -1.686 176.026 177.584 0.214 0.000 1.086 30 A CA -0.652 51.444 52.037 0.098 0.000 0.677 30 A CB 2.313 20.947 19.000 -0.611 0.000 1.278 30 A HN 0.836 nan 8.150 nan 0.000 0.414 31 E N 1.087 121.434 120.200 0.246 0.000 2.415 31 E HA 0.362 4.712 4.350 0.001 0.000 0.302 31 E C 0.239 176.960 176.600 0.202 0.000 0.907 31 E CA 0.103 56.655 56.400 0.253 0.000 0.798 31 E CB 0.925 30.811 29.700 0.310 0.000 1.315 31 E HN 1.023 nan 8.360 nan 0.000 0.396 32 N N 2.075 120.892 118.700 0.196 0.000 2.057 32 N HA -0.354 4.387 4.740 0.001 0.000 0.158 32 N C 0.319 175.933 175.510 0.172 0.000 0.489 32 N CA 2.479 55.612 53.050 0.138 0.000 1.377 32 N CB -1.146 37.384 38.487 0.071 0.000 1.348 32 N HN 0.574 nan 8.380 nan 0.000 0.413 33 C N 1.741 121.105 119.300 0.107 0.000 3.038 33 C HA 0.358 4.819 4.460 0.001 0.000 0.279 33 C C 0.381 175.392 174.990 0.034 0.000 1.276 33 C CA -0.440 58.640 59.018 0.103 0.000 1.697 33 C CB -1.114 26.671 27.740 0.074 0.000 2.032 33 C HN 0.253 nan 8.230 nan 0.000 0.636 34 R N 0.763 121.224 120.500 -0.064 0.000 2.407 34 R HA 0.668 5.009 4.340 0.001 0.000 0.303 34 R C -1.164 174.848 176.300 -0.480 0.000 0.981 34 R CA -0.052 55.822 56.100 -0.375 0.000 0.905 34 R CB 1.624 31.540 30.300 -0.640 0.000 1.099 34 R HN 0.031 nan 8.270 nan 0.000 0.459 35 V N 2.930 122.517 119.914 -0.544 0.000 2.709 35 V HA 0.417 4.538 4.120 0.001 0.000 0.308 35 V C -0.713 175.219 176.094 -0.270 0.000 1.062 35 V CA -0.924 61.184 62.300 -0.320 0.000 0.901 35 V CB 2.257 33.956 31.823 -0.208 0.000 1.003 35 V HN 0.675 nan 8.190 nan 0.000 0.425 36 W N 2.722 124.051 121.300 0.049 0.000 2.529 36 W HA 0.436 5.097 4.660 0.001 0.000 0.321 36 W C -0.242 176.347 176.519 0.116 0.000 1.047 36 W CA -0.618 56.791 57.345 0.107 0.000 1.216 36 W CB 2.233 31.716 29.460 0.038 0.000 1.357 36 W HN 0.802 nan 8.180 nan 0.000 0.489 37 D N -0.778 119.857 120.400 0.392 0.000 2.478 37 D HA 0.138 4.779 4.640 0.001 0.000 0.269 37 D C 1.197 177.632 176.300 0.226 0.000 1.232 37 D CA -0.494 53.667 54.000 0.268 0.000 1.059 37 D CB 0.085 41.050 40.800 0.275 0.000 1.104 37 D HN 0.121 nan 8.370 nan 0.000 0.566 38 V N -2.895 117.127 119.914 0.180 0.000 2.913 38 V HA -0.098 4.023 4.120 0.001 0.000 0.260 38 V C 1.215 177.365 176.094 0.093 0.000 1.098 38 V CA 1.405 63.778 62.300 0.122 0.000 1.121 38 V CB -1.139 30.739 31.823 0.092 0.000 0.714 38 V HN 0.535 nan 8.190 nan 0.000 0.487 39 E N 0.697 120.965 120.200 0.113 0.000 2.474 39 E HA 0.376 4.727 4.350 0.001 0.000 0.195 39 E C 1.706 178.361 176.600 0.093 0.000 1.039 39 E CA 0.502 56.953 56.400 0.084 0.000 0.881 39 E CB 0.515 30.263 29.700 0.080 0.000 0.970 39 E HN 0.782 nan 8.360 nan 0.000 0.486 40 G N 2.493 111.379 108.800 0.142 0.000 2.194 40 G HA2 -0.319 3.642 3.960 0.001 0.000 0.236 40 G HA3 -0.319 3.642 3.960 0.001 0.000 0.236 40 G C 0.375 175.407 174.900 0.220 0.000 0.987 40 G CA 0.056 45.257 45.100 0.168 0.000 0.635 40 G HN 0.246 nan 8.290 nan 0.000 0.520 41 R N 1.301 121.889 120.500 0.147 0.000 2.491 41 R HA 0.445 4.786 4.340 0.001 0.000 0.283 41 R C 0.111 176.353 176.300 -0.096 0.000 1.072 41 R CA 0.031 56.118 56.100 -0.023 0.000 1.048 41 R CB 0.370 30.588 30.300 -0.138 0.000 0.983 41 R HN 0.424 nan 8.270 nan 0.000 0.450 42 E N 3.175 123.189 120.200 -0.310 0.000 2.231 42 E HA 0.208 4.559 4.350 0.001 0.000 0.277 42 E C -1.511 174.686 176.600 -0.672 0.000 0.999 42 E CA -0.631 55.434 56.400 -0.559 0.000 0.827 42 E CB 0.753 30.138 29.700 -0.525 0.000 1.101 42 E HN 0.478 nan 8.360 nan 0.000 0.393 43 Y N 1.720 121.763 120.300 -0.428 0.000 2.576 43 Y HA 0.356 4.906 4.550 0.001 0.000 0.346 43 Y C -0.565 175.161 175.900 -0.290 0.000 1.018 43 Y CA -1.120 56.804 58.100 -0.294 0.000 1.050 43 Y CB 1.278 39.595 38.460 -0.237 0.000 1.280 43 Y HN 0.422 nan 8.280 nan 0.000 0.474 44 L N 2.689 123.884 121.223 -0.047 0.000 2.264 44 L HA 0.424 4.765 4.340 0.001 0.000 0.289 44 L C -0.624 176.282 176.870 0.061 0.000 1.044 44 L CA -0.375 54.448 54.840 -0.028 0.000 0.807 44 L CB 0.573 42.590 42.059 -0.070 0.000 1.192 44 L HN 0.606 nan 8.230 nan 0.000 0.425 45 D N 4.067 124.541 120.400 0.122 0.000 2.411 45 D HA 0.120 4.761 4.640 0.001 0.000 0.225 45 D C 0.026 176.496 176.300 0.284 0.000 1.156 45 D CA 0.029 54.121 54.000 0.153 0.000 0.874 45 D CB 0.180 41.064 40.800 0.141 0.000 1.034 45 D HN 0.427 nan 8.370 nan 0.000 0.502 46 F N 2.046 121.978 119.950 -0.031 0.000 2.660 46 F HA 0.318 4.846 4.527 0.001 0.000 0.302 46 F C 1.715 177.505 175.800 -0.017 0.000 1.103 46 F CA -0.245 57.743 58.000 -0.021 0.000 1.340 46 F CB 0.239 39.224 39.000 -0.024 0.000 1.048 46 F HN 0.510 nan 8.300 nan 0.000 0.551 47 A N -0.857 122.027 122.820 0.108 0.000 2.167 47 A HA 0.448 4.769 4.320 0.001 0.000 0.208 47 A C 1.931 179.522 177.584 0.011 0.000 1.198 47 A CA 0.592 52.660 52.037 0.052 0.000 0.863 47 A CB -0.707 18.327 19.000 0.056 0.000 0.904 47 A HN 0.397 nan 8.150 nan 0.000 0.484 48 G N -0.550 108.248 108.800 -0.003 0.000 2.305 48 G HA2 0.131 4.092 3.960 0.001 0.000 0.287 48 G HA3 0.131 4.092 3.960 0.001 0.000 0.287 48 G C 1.419 176.269 174.900 -0.084 0.000 1.036 48 G CA 0.802 45.863 45.100 -0.066 0.000 0.887 48 G HN 2.034 nan 8.290 nan 0.000 0.505 49 G N -0.933 107.841 108.800 -0.044 0.000 2.225 49 G HA2 -0.086 3.874 3.960 0.001 0.000 0.267 49 G HA3 -0.086 3.874 3.960 0.001 0.000 0.267 49 G C 0.364 175.246 174.900 -0.031 0.000 1.024 49 G CA 1.273 46.348 45.100 -0.041 0.000 0.784 49 G HN 2.118 nan 8.290 nan 0.000 0.507 50 Q N -3.152 116.638 119.800 -0.016 0.000 2.441 50 Q HA -0.032 4.308 4.340 0.001 0.000 0.300 50 Q C 1.149 177.148 176.000 -0.002 0.000 1.419 50 Q CA 1.616 57.413 55.803 -0.010 0.000 0.751 50 Q CB -1.433 27.292 28.738 -0.022 0.000 1.107 50 Q HN 2.469 nan 8.270 nan 0.000 0.385 51 A N -1.796 121.026 122.820 0.002 0.000 2.979 51 A HA -0.255 4.065 4.320 0.001 0.000 0.260 51 A C 0.708 178.289 177.584 -0.005 0.000 1.282 51 A CA 1.291 53.332 52.037 0.007 0.000 0.971 51 A CB -1.853 17.164 19.000 0.028 0.000 1.124 51 A HN 0.751 nan 8.150 nan 0.000 0.826 52 V N -0.888 119.012 119.914 -0.024 0.000 3.354 52 V HA 0.131 4.252 4.120 0.001 0.000 0.258 52 V C 1.323 177.392 176.094 -0.041 0.000 1.159 52 V CA 1.620 63.906 62.300 -0.023 0.000 1.125 52 V CB 0.011 31.812 31.823 -0.037 0.000 0.774 52 V HN 0.574 nan 8.190 nan 0.000 0.464 53 L N 0.685 121.860 121.223 -0.080 0.000 3.096 53 L HA 0.344 4.685 4.340 0.001 0.000 0.247 53 L C 1.235 178.069 176.870 -0.060 0.000 1.321 53 L CA -0.230 54.544 54.840 -0.109 0.000 1.044 53 L CB -0.150 41.742 42.059 -0.277 0.000 1.434 53 L HN 0.140 nan 8.230 nan 0.000 0.533 54 N N 0.437 119.136 118.700 -0.002 0.000 2.272 54 N HA -0.138 4.603 4.740 0.001 0.000 0.185 54 N C 1.708 177.192 175.510 -0.043 0.000 1.014 54 N CA 1.766 54.823 53.050 0.012 0.000 0.870 54 N CB -0.035 38.536 38.487 0.139 0.000 0.975 54 N HN 0.453 nan 8.380 nan 0.000 0.433 55 T N -2.856 111.692 114.554 -0.010 0.000 3.163 55 T HA 0.484 4.835 4.350 0.001 0.000 0.252 55 T C 0.850 175.595 174.700 0.076 0.000 1.056 55 T CA 0.008 62.099 62.100 -0.016 0.000 0.947 55 T CB 0.010 68.862 68.868 -0.028 0.000 1.016 55 T HN 0.324 nan 8.240 nan 0.000 0.554 56 G N 1.312 110.117 108.800 0.008 0.000 2.781 56 G HA2 -0.162 3.799 3.960 0.001 0.000 0.683 56 G HA3 -0.162 3.799 3.960 0.001 0.000 0.683 56 G C -0.806 174.102 174.900 0.013 0.000 1.390 56 G CA -0.976 44.128 45.100 0.007 0.000 0.850 56 G HN 0.575 nan 8.290 nan 0.000 0.557 57 H N 0.525 119.630 119.070 0.059 0.000 2.886 57 H HA 0.224 4.781 4.556 0.001 0.000 0.329 57 H C 1.573 176.956 175.328 0.093 0.000 1.044 57 H CA 0.984 57.071 56.048 0.064 0.000 1.456 57 H CB 0.358 30.158 29.762 0.063 0.000 1.464 57 H HN 0.732 nan 8.280 nan 0.000 0.573 58 L N 3.091 124.453 121.223 0.231 0.000 3.879 58 L HA -0.260 4.080 4.340 0.001 0.000 0.481 58 L C 0.780 177.762 176.870 0.187 0.000 1.232 58 L CA 0.330 55.300 54.840 0.217 0.000 0.736 58 L CB -1.497 40.669 42.059 0.179 0.000 1.511 58 L HN 0.694 nan 8.230 nan 0.000 0.830 59 H N 2.076 121.218 119.070 0.120 0.000 3.070 59 H HA 0.014 4.570 4.556 0.001 0.000 0.313 59 H C -1.414 173.958 175.328 0.073 0.000 0.997 59 H CA -0.759 55.335 56.048 0.076 0.000 1.438 59 H CB 1.225 31.018 29.762 0.052 0.000 1.455 59 H HN 0.077 nan 8.280 nan 0.000 0.575 60 P HA -0.190 nan 4.420 nan 0.000 0.216 60 P C 1.351 178.745 177.300 0.156 0.000 1.150 60 P CA 1.457 64.575 63.100 0.030 0.000 0.843 60 P CB 0.417 32.074 31.700 -0.072 0.000 0.787 61 K N -0.709 119.908 120.400 0.362 0.000 2.062 61 K HA -0.012 4.309 4.320 0.001 0.000 0.205 61 K C 2.050 178.732 176.600 0.136 0.000 1.051 61 K CA 0.900 57.323 56.287 0.227 0.000 0.941 61 K CB -1.284 31.339 32.500 0.205 0.000 0.719 61 K HN 0.100 nan 8.250 nan 0.000 0.440 62 V N 1.219 121.240 119.914 0.177 0.000 2.295 62 V HA -0.192 3.928 4.120 0.001 0.000 0.246 62 V C 2.512 178.622 176.094 0.026 0.000 1.049 62 V CA 1.374 63.714 62.300 0.066 0.000 1.024 62 V CB -0.454 31.445 31.823 0.127 0.000 0.648 62 V HN -0.052 nan 8.190 nan 0.000 0.447 63 V N 0.346 120.322 119.914 0.104 0.000 2.343 63 V HA -0.256 3.865 4.120 0.001 0.000 0.247 63 V C 2.719 178.831 176.094 0.030 0.000 1.051 63 V CA 1.993 64.342 62.300 0.082 0.000 1.036 63 V CB -1.164 30.735 31.823 0.127 0.000 0.654 63 V HN 0.558 nan 8.190 nan 0.000 0.451 64 A N 0.046 122.889 122.820 0.040 0.000 1.908 64 A HA -0.148 4.173 4.320 0.001 0.000 0.218 64 A C 2.430 180.012 177.584 -0.003 0.000 1.181 64 A CA 2.219 54.270 52.037 0.022 0.000 0.627 64 A CB -0.803 18.217 19.000 0.032 0.000 0.818 64 A HN 0.576 nan 8.150 nan 0.000 0.445 65 A N -0.725 122.084 122.820 -0.018 0.000 1.902 65 A HA 0.019 4.340 4.320 0.001 0.000 0.217 65 A C 2.243 179.781 177.584 -0.076 0.000 1.181 65 A CA 1.727 53.739 52.037 -0.041 0.000 0.623 65 A CB -0.927 18.043 19.000 -0.051 0.000 0.818 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 V N 0.151 119.988 119.914 -0.127 0.000 2.295 66 V HA -0.281 3.839 4.120 0.001 0.000 0.246 66 V C 2.425 178.471 176.094 -0.080 0.000 1.049 66 V CA 2.372 64.565 62.300 -0.178 0.000 1.024 66 V CB -0.823 30.804 31.823 -0.327 0.000 0.648 66 V HN 0.653 nan 8.190 nan 0.000 0.447 67 E N 0.054 120.233 120.200 -0.035 0.000 2.110 67 E HA -0.200 4.150 4.350 0.001 0.000 0.193 67 E C 2.303 178.897 176.600 -0.010 0.000 0.988 67 E CA 1.285 57.681 56.400 -0.007 0.000 0.804 67 E CB -0.330 29.376 29.700 0.010 0.000 0.745 67 E HN 0.619 nan 8.360 nan 0.000 0.458 68 A N 1.132 123.944 122.820 -0.014 0.000 1.877 68 A HA -0.264 4.057 4.320 0.001 0.000 0.216 68 A C 2.162 179.738 177.584 -0.014 0.000 1.186 68 A CA 1.690 53.722 52.037 -0.009 0.000 0.620 68 A CB -0.500 18.496 19.000 -0.008 0.000 0.822 68 A HN 0.132 nan 8.150 nan 0.000 0.443 69 Q N -0.062 119.721 119.800 -0.027 0.000 2.226 69 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 69 Q C 1.670 177.656 176.000 -0.024 0.000 0.975 69 Q CA 1.313 57.098 55.803 -0.030 0.000 0.866 69 Q CB -0.617 28.090 28.738 -0.052 0.000 0.915 69 Q HN 0.656 nan 8.270 nan 0.000 0.440 70 L N -0.132 121.079 121.223 -0.020 0.000 2.456 70 L HA -0.127 4.214 4.340 0.001 0.000 0.224 70 L C 1.600 178.471 176.870 0.001 0.000 1.148 70 L CA 0.719 55.556 54.840 -0.006 0.000 0.825 70 L CB -0.151 41.910 42.059 0.003 0.000 0.937 70 L HN 0.102 nan 8.230 nan 0.000 0.450 71 K N -0.134 120.265 120.400 -0.001 0.000 2.361 71 K HA 0.011 4.332 4.320 0.001 0.000 0.196 71 K C 1.611 178.214 176.600 0.004 0.000 1.039 71 K CA 0.649 56.939 56.287 0.004 0.000 1.001 71 K CB 0.271 32.773 32.500 0.004 0.000 0.795 71 K HN 0.370 nan 8.250 nan 0.000 0.495 72 K N 0.214 120.614 120.400 0.000 0.000 2.159 72 K HA 0.151 4.472 4.320 0.001 0.000 0.210 72 K C 0.334 176.933 176.600 -0.003 0.000 1.026 72 K CA 0.479 56.767 56.287 0.001 0.000 0.959 72 K CB 0.168 32.669 32.500 0.001 0.000 0.890 72 K HN -0.028 nan 8.250 nan 0.000 0.459 73 L N -3.243 117.970 121.223 -0.017 0.000 2.794 73 L HA 0.329 4.670 4.340 0.001 0.000 0.261 73 L C 0.029 176.875 176.870 -0.040 0.000 0.989 73 L CA -0.672 54.156 54.840 -0.021 0.000 0.900 73 L CB 1.726 43.765 42.059 -0.033 0.000 1.473 73 L HN 0.067 nan 8.230 nan 0.000 0.414 74 S N -1.559 114.136 115.700 -0.008 0.000 2.524 74 S HA 0.410 4.880 4.470 0.001 0.000 0.222 74 S C 0.130 174.760 174.600 0.050 0.000 1.040 74 S CA 0.787 58.990 58.200 0.005 0.000 0.915 74 S CB -0.368 62.856 63.200 0.040 0.000 0.831 74 S HN 1.138 nan 8.310 nan 0.000 0.492 75 H N -0.082 118.955 119.070 -0.054 0.000 3.112 75 H HA 0.490 5.047 4.556 0.001 0.000 0.347 75 H C 0.048 175.393 175.328 0.029 0.000 1.188 75 H CA 0.331 56.376 56.048 -0.005 0.000 1.240 75 H CB 1.643 31.465 29.762 0.100 0.000 1.920 75 H HN 0.068 nan 8.280 nan 0.000 0.535 76 T N 0.434 114.634 114.554 -0.591 0.000 3.028 76 T HA 0.124 4.475 4.350 0.001 0.000 0.262 76 T C 0.238 174.710 174.700 -0.379 0.000 0.916 76 T CA 0.416 62.340 62.100 -0.293 0.000 0.873 76 T CB -0.631 68.234 68.868 -0.005 0.000 1.232 76 T HN 1.144 nan 8.240 nan 0.000 0.529 77 C N 1.817 120.771 119.300 -0.578 0.000 2.173 77 C HA -0.172 4.289 4.460 0.001 0.000 0.274 77 C C 1.039 176.085 174.990 0.094 0.000 0.739 77 C CA -0.493 58.478 59.018 -0.079 0.000 2.963 77 C CB -2.744 25.023 27.740 0.045 0.000 1.685 77 C HN 0.639 nan 8.230 nan 0.000 0.340 78 F N 3.318 123.313 119.950 0.075 0.000 2.115 78 F HA -0.196 4.332 4.527 0.002 0.000 0.300 78 F C 1.953 177.619 175.800 -0.224 0.000 1.092 78 F CA 2.715 60.586 58.000 -0.215 0.000 1.245 78 F CB -0.036 38.670 39.000 -0.490 0.000 0.995 78 F HN 0.834 nan 8.300 nan 0.000 0.481 79 Q N -0.473 119.286 119.800 -0.069 0.000 2.364 79 Q HA -0.089 4.252 4.340 0.001 0.000 0.209 79 Q C 2.095 177.996 176.000 -0.165 0.000 0.977 79 Q CA 1.333 57.060 55.803 -0.125 0.000 0.885 79 Q CB -0.426 28.315 28.738 0.005 0.000 0.941 79 Q HN 0.398 nan 8.270 nan 0.000 0.464 80 V N -1.098 118.734 119.914 -0.137 0.000 2.403 80 V HA 0.080 4.201 4.120 0.001 0.000 0.239 80 V C 0.224 176.221 176.094 -0.161 0.000 1.041 80 V CA 0.566 62.800 62.300 -0.110 0.000 1.051 80 V CB 0.157 31.952 31.823 -0.047 0.000 0.704 80 V HN 0.141 nan 8.190 nan 0.000 0.472 81 L N 0.137 121.256 121.223 -0.174 0.000 2.406 81 L HA 0.760 5.100 4.340 0.001 0.000 0.272 81 L C 0.019 176.725 176.870 -0.273 0.000 0.980 81 L CA -0.190 54.545 54.840 -0.174 0.000 0.831 81 L CB 1.194 43.217 42.059 -0.060 0.000 1.253 81 L HN 0.187 nan 8.230 nan 0.000 0.406 82 A N 3.375 125.902 122.820 -0.488 0.000 2.267 82 A HA 0.737 5.058 4.320 0.001 0.000 0.271 82 A C -1.259 176.219 177.584 -0.175 0.000 1.131 82 A CA 0.111 51.669 52.037 -0.798 0.000 0.818 82 A CB 0.393 18.803 19.000 -0.984 0.000 1.118 82 A HN 0.715 nan 8.150 nan 0.000 0.501 83 Y N -4.038 116.358 120.300 0.161 0.000 2.592 83 Y HA 0.551 5.101 4.550 0.001 0.000 0.334 83 Y C 0.323 176.369 175.900 0.245 0.000 1.136 83 Y CA -0.601 57.602 58.100 0.171 0.000 1.042 83 Y CB 1.001 39.554 38.460 0.157 0.000 1.325 83 Y HN 0.725 nan 8.280 nan 0.000 0.457 84 E N 1.311 121.690 120.200 0.300 0.000 2.110 84 E HA -0.053 4.298 4.350 0.001 0.000 0.193 84 E C -1.080 175.659 176.600 0.233 0.000 0.988 84 E CA 1.500 58.029 56.400 0.215 0.000 0.804 84 E CB -0.695 29.093 29.700 0.145 0.000 0.745 84 E HN 0.676 nan 8.360 nan 0.000 0.458 85 P HA -0.174 nan 4.420 nan 0.000 0.216 85 P C 0.652 178.089 177.300 0.229 0.000 1.150 85 P CA 1.082 64.321 63.100 0.231 0.000 0.837 85 P CB -0.145 31.689 31.700 0.222 0.000 0.786 86 Y N 0.128 120.506 120.300 0.131 0.000 2.114 86 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 86 Y C 2.173 177.974 175.900 -0.164 0.000 1.143 86 Y CA 0.937 58.955 58.100 -0.136 0.000 1.135 86 Y CB -0.804 37.260 38.460 -0.659 0.000 0.980 86 Y HN -0.202 nan 8.280 nan 0.000 0.499 87 L N 1.047 122.403 121.223 0.222 0.000 1.989 87 L HA -0.246 4.095 4.340 0.001 0.000 0.211 87 L C 2.297 179.226 176.870 0.099 0.000 1.071 87 L CA 2.449 57.388 54.840 0.165 0.000 0.749 87 L CB -1.110 41.038 42.059 0.149 0.000 0.890 87 L HN 0.415 nan 8.230 nan 0.000 0.431 88 E N -0.893 119.359 120.200 0.087 0.000 2.070 88 E HA -0.286 4.064 4.350 0.001 0.000 0.197 88 E C 2.206 178.816 176.600 0.017 0.000 1.004 88 E CA 1.709 58.139 56.400 0.049 0.000 0.805 88 E CB -0.287 29.442 29.700 0.049 0.000 0.744 88 E HN 0.457 nan 8.360 nan 0.000 0.451 89 L N 0.623 121.848 121.223 0.003 0.000 2.046 89 L HA -0.173 4.168 4.340 0.001 0.000 0.208 89 L C 2.328 179.167 176.870 -0.052 0.000 1.077 89 L CA 1.604 56.418 54.840 -0.043 0.000 0.747 89 L CB -0.762 41.258 42.059 -0.065 0.000 0.896 89 L HN 0.294 nan 8.230 nan 0.000 0.432 90 C N -0.181 119.100 119.300 -0.032 0.000 2.413 90 C HA -0.181 4.280 4.460 0.001 0.000 0.276 90 C C 2.614 177.605 174.990 0.002 0.000 1.236 90 C CA 1.138 60.154 59.018 -0.004 0.000 1.735 90 C CB -0.895 26.875 27.740 0.050 0.000 2.031 90 C HN 0.597 nan 8.230 nan 0.000 0.474 91 E N 0.344 120.551 120.200 0.012 0.000 2.058 91 E HA -0.194 4.157 4.350 0.001 0.000 0.194 91 E C 1.941 178.530 176.600 -0.018 0.000 0.997 91 E CA 1.336 57.739 56.400 0.006 0.000 0.801 91 E CB -0.164 29.546 29.700 0.016 0.000 0.746 91 E HN 0.642 nan 8.360 nan 0.000 0.450 92 I N 0.460 121.011 120.570 -0.032 0.000 2.315 92 I HA -0.251 3.920 4.170 0.001 0.000 0.248 92 I C 2.249 178.319 176.117 -0.079 0.000 1.117 92 I CA 0.628 61.897 61.300 -0.052 0.000 1.404 92 I CB -0.151 37.815 38.000 -0.056 0.000 1.071 92 I HN 0.200 nan 8.210 nan 0.000 0.419 93 M N 0.113 119.650 119.600 -0.105 0.000 2.175 93 M HA -0.161 4.319 4.480 0.001 0.000 0.264 93 M C 1.843 178.079 176.300 -0.106 0.000 1.063 93 M CA 1.651 56.859 55.300 -0.153 0.000 1.119 93 M CB -1.711 30.748 32.600 -0.235 0.000 1.377 93 M HN 0.308 nan 8.290 nan 0.000 0.415 94 N N -0.288 118.376 118.700 -0.060 0.000 2.205 94 N HA -0.194 4.547 4.740 0.001 0.000 0.186 94 N C 1.763 177.229 175.510 -0.073 0.000 1.015 94 N CA 0.883 53.905 53.050 -0.047 0.000 0.862 94 N CB 0.073 38.552 38.487 -0.013 0.000 0.986 94 N HN 0.363 nan 8.380 nan 0.000 0.429 95 Q N 0.567 120.325 119.800 -0.069 0.000 2.165 95 Q HA 0.072 4.413 4.340 0.001 0.000 0.197 95 Q C 1.726 177.679 176.000 -0.079 0.000 0.952 95 Q CA 0.830 56.590 55.803 -0.072 0.000 0.848 95 Q CB 0.102 28.809 28.738 -0.052 0.000 0.931 95 Q HN 0.248 nan 8.270 nan 0.000 0.470 96 K N 0.465 120.824 120.400 -0.068 0.000 2.148 96 K HA 0.035 4.356 4.320 0.001 0.000 0.204 96 K C 0.705 177.299 176.600 -0.010 0.000 1.050 96 K CA 0.201 56.469 56.287 -0.032 0.000 0.942 96 K CB -0.175 32.314 32.500 -0.018 0.000 0.724 96 K HN 0.038 nan 8.250 nan 0.000 0.446 97 V N 5.154 124.995 119.914 -0.121 0.000 2.572 97 V HA 0.031 4.152 4.120 0.001 0.000 0.291 97 V C -2.021 173.951 176.094 -0.203 0.000 1.039 97 V CA -1.429 60.710 62.300 -0.270 0.000 1.055 97 V CB 0.667 32.250 31.823 -0.400 0.000 0.969 97 V HN 0.144 nan 8.190 nan 0.000 0.482 98 P HA 0.267 nan 4.420 nan 0.000 0.266 98 P C 0.110 177.244 177.300 -0.277 0.000 1.193 98 P CA 0.489 63.497 63.100 -0.153 0.000 0.770 98 P CB 0.679 32.340 31.700 -0.064 0.000 0.836 99 G N 1.480 110.041 108.800 -0.400 0.000 2.897 99 G HA2 -0.023 3.938 3.960 0.001 0.000 0.392 99 G HA3 -0.023 3.938 3.960 0.001 0.000 0.392 99 G C -0.966 173.301 174.900 -1.055 0.000 1.263 99 G CA -0.748 43.795 45.100 -0.928 0.000 1.185 99 G HN 0.538 nan 8.290 nan 0.000 0.573 100 D N 1.536 121.556 120.400 -0.634 0.000 2.688 100 D HA 0.543 5.184 4.640 0.001 0.000 0.228 100 D C 0.241 176.446 176.300 -0.158 0.000 1.116 100 D CA 0.212 54.026 54.000 -0.310 0.000 1.023 100 D CB -0.703 40.041 40.800 -0.093 0.000 1.100 100 D HN 0.563 nan 8.370 nan 0.000 0.487 101 F N -1.084 118.858 119.950 -0.012 0.000 2.741 101 F HA 0.636 5.164 4.527 0.002 0.000 0.311 101 F C -0.677 175.117 175.800 -0.011 0.000 1.149 101 F CA -2.047 55.946 58.000 -0.011 0.000 0.930 101 F CB 0.133 39.127 39.000 -0.011 0.000 1.312 101 F HN -0.084 nan 8.300 nan 0.000 0.450 102 A N 1.822 124.803 122.820 0.269 0.000 2.520 102 A HA 0.549 4.870 4.320 0.001 0.000 0.245 102 A C -0.283 177.436 177.584 0.225 0.000 1.072 102 A CA -0.147 51.988 52.037 0.163 0.000 0.761 102 A CB -0.086 18.978 19.000 0.107 0.000 1.004 102 A HN 0.702 nan 8.150 nan 0.000 0.499 103 K N 1.606 122.082 120.400 0.127 0.000 2.400 103 K HA 0.635 4.956 4.320 0.001 0.000 0.246 103 K C -0.939 175.704 176.600 0.073 0.000 0.995 103 K CA -0.823 55.538 56.287 0.124 0.000 0.840 103 K CB 2.423 34.968 32.500 0.075 0.000 1.293 103 K HN 0.708 nan 8.250 nan 0.000 0.445 104 K N 0.410 120.852 120.400 0.071 0.000 2.443 104 K HA 0.485 4.806 4.320 0.001 0.000 0.251 104 K C -1.220 175.418 176.600 0.065 0.000 0.972 104 K CA -0.784 55.540 56.287 0.061 0.000 0.833 104 K CB 2.462 34.997 32.500 0.059 0.000 1.317 104 K HN 0.435 nan 8.250 nan 0.000 0.441 105 T N 1.556 116.153 114.554 0.072 0.000 2.886 105 T HA 0.408 4.759 4.350 0.001 0.000 0.292 105 T C -1.502 173.247 174.700 0.083 0.000 1.012 105 T CA -0.675 61.476 62.100 0.086 0.000 0.982 105 T CB 1.158 70.085 68.868 0.098 0.000 1.018 105 T HN 0.366 nan 8.240 nan 0.000 0.451 106 L N 4.096 125.350 121.223 0.053 0.000 2.317 106 L HA 0.737 5.078 4.340 0.001 0.000 0.281 106 L C -1.545 175.285 176.870 -0.067 0.000 1.024 106 L CA -0.516 54.350 54.840 0.043 0.000 0.810 106 L CB 0.799 42.873 42.059 0.025 0.000 1.240 106 L HN 0.586 nan 8.230 nan 0.000 0.427 107 L N 6.003 127.140 121.223 -0.144 0.000 2.329 107 L HA 0.751 5.092 4.340 0.001 0.000 0.279 107 L C 0.043 176.852 176.870 -0.103 0.000 1.014 107 L CA -0.773 53.889 54.840 -0.297 0.000 0.814 107 L CB 1.704 43.278 42.059 -0.809 0.000 1.257 107 L HN 0.701 nan 8.230 nan 0.000 0.424 108 V N -0.495 119.364 119.914 -0.092 0.000 5.412 108 V HA 0.577 4.698 4.120 0.001 0.000 0.289 108 V C 0.281 176.391 176.094 0.028 0.000 1.523 108 V CA -0.098 62.205 62.300 0.005 0.000 0.771 108 V CB 1.522 33.337 31.823 -0.013 0.000 1.379 108 V HN 0.710 nan 8.190 nan 0.000 0.431 109 T N 0.502 115.087 114.554 0.052 0.000 3.075 109 T HA 0.281 4.632 4.350 0.001 0.000 0.251 109 T C 0.663 175.391 174.700 0.045 0.000 0.979 109 T CA 0.913 63.058 62.100 0.076 0.000 1.033 109 T CB 0.183 69.138 68.868 0.146 0.000 1.104 109 T HN 1.101 nan 8.240 nan 0.000 0.473 110 T N -0.991 113.583 114.554 0.034 0.000 2.942 110 T HA 0.634 4.985 4.350 0.001 0.000 0.289 110 T C 1.547 176.247 174.700 0.001 0.000 1.044 110 T CA -0.054 62.062 62.100 0.027 0.000 1.023 110 T CB 1.622 70.515 68.868 0.042 0.000 1.123 110 T HN 0.051 nan 8.240 nan 0.000 0.512 111 G N 0.583 109.392 108.800 0.015 0.000 2.432 111 G HA2 -0.121 3.840 3.960 0.001 0.000 0.219 111 G HA3 -0.121 3.840 3.960 0.001 0.000 0.219 111 G C 1.562 176.466 174.900 0.007 0.000 1.135 111 G CA 0.848 45.955 45.100 0.011 0.000 0.767 111 G HN 0.704 nan 8.290 nan 0.000 0.550 112 S N 0.547 116.256 115.700 0.014 0.000 2.368 112 S HA -0.086 4.385 4.470 0.001 0.000 0.225 112 S C 2.113 176.718 174.600 0.008 0.000 1.030 112 S CA 1.299 59.503 58.200 0.007 0.000 0.999 112 S CB -0.226 62.981 63.200 0.010 0.000 0.844 112 S HN 0.565 nan 8.310 nan 0.000 0.459 113 E N 1.207 121.411 120.200 0.006 0.000 2.110 113 E HA -0.112 4.239 4.350 0.001 0.000 0.193 113 E C 2.370 178.951 176.600 -0.032 0.000 0.988 113 E CA 0.940 57.339 56.400 -0.001 0.000 0.804 113 E CB -0.254 29.453 29.700 0.011 0.000 0.745 113 E HN 0.510 nan 8.360 nan 0.000 0.458 114 A N 0.962 123.746 122.820 -0.060 0.000 1.858 114 A HA -0.162 4.159 4.320 0.001 0.000 0.216 114 A C 2.516 180.059 177.584 -0.069 0.000 1.190 114 A CA 1.385 53.355 52.037 -0.110 0.000 0.617 114 A CB -0.751 18.143 19.000 -0.177 0.000 0.827 114 A HN 0.123 nan 8.150 nan 0.000 0.443 115 V N 0.348 120.243 119.914 -0.032 0.000 2.407 115 V HA -0.228 3.892 4.120 0.001 0.000 0.248 115 V C 2.519 178.605 176.094 -0.014 0.000 1.055 115 V CA 2.053 64.344 62.300 -0.016 0.000 1.049 115 V CB -0.824 31.004 31.823 0.007 0.000 0.662 115 V HN 0.525 nan 8.190 nan 0.000 0.455 116 E N 0.465 120.661 120.200 -0.007 0.000 2.058 116 E HA -0.211 4.140 4.350 0.001 0.000 0.194 116 E C 2.136 178.697 176.600 -0.064 0.000 0.997 116 E CA 1.336 57.720 56.400 -0.026 0.000 0.801 116 E CB -0.412 29.280 29.700 -0.013 0.000 0.746 116 E HN 0.624 nan 8.360 nan 0.000 0.450 117 N N 0.581 119.251 118.700 -0.051 0.000 2.188 117 N HA -0.103 4.638 4.740 0.001 0.000 0.184 117 N C 1.830 177.310 175.510 -0.050 0.000 1.018 117 N CA 1.041 54.061 53.050 -0.051 0.000 0.858 117 N CB -0.094 38.367 38.487 -0.043 0.000 0.989 117 N HN 0.090 nan 8.380 nan 0.000 0.426 118 A N 1.025 123.816 122.820 -0.048 0.000 1.902 118 A HA -0.091 4.229 4.320 0.001 0.000 0.217 118 A C 2.543 180.108 177.584 -0.032 0.000 1.181 118 A CA 1.271 53.287 52.037 -0.035 0.000 0.623 118 A CB -0.758 18.225 19.000 -0.028 0.000 0.818 118 A HN 0.096 nan 8.150 nan 0.000 0.443 119 V N 0.303 120.191 119.914 -0.043 0.000 2.358 119 V HA -0.268 3.853 4.120 0.001 0.000 0.246 119 V C 2.417 178.459 176.094 -0.087 0.000 1.047 119 V CA 2.297 64.566 62.300 -0.052 0.000 1.035 119 V CB -0.698 31.084 31.823 -0.068 0.000 0.658 119 V HN 0.552 nan 8.190 nan 0.000 0.452 120 K N -0.198 120.134 120.400 -0.112 0.000 2.103 120 K HA -0.132 4.189 4.320 0.001 0.000 0.207 120 K C 2.036 178.601 176.600 -0.058 0.000 1.048 120 K CA 1.575 57.801 56.287 -0.101 0.000 0.930 120 K CB -0.313 32.131 32.500 -0.093 0.000 0.716 120 K HN 0.408 nan 8.250 nan 0.000 0.444 121 I N 0.948 121.493 120.570 -0.042 0.000 2.233 121 I HA -0.233 3.937 4.170 0.001 0.000 0.243 121 I C 2.535 178.639 176.117 -0.020 0.000 1.093 121 I CA 0.935 62.219 61.300 -0.025 0.000 1.380 121 I CB -0.333 37.657 38.000 -0.017 0.000 1.067 121 I HN 0.121 nan 8.210 nan 0.000 0.413 122 A N 0.894 123.703 122.820 -0.018 0.000 1.933 122 A HA -0.213 4.108 4.320 0.001 0.000 0.218 122 A C 2.364 179.943 177.584 -0.008 0.000 1.175 122 A CA 1.525 53.558 52.037 -0.007 0.000 0.628 122 A CB -0.567 18.436 19.000 0.007 0.000 0.814 122 A HN 0.324 nan 8.150 nan 0.000 0.444 123 R N -0.567 119.922 120.500 -0.018 0.000 2.081 123 R HA -0.052 4.289 4.340 0.001 0.000 0.235 123 R C 2.464 178.753 176.300 -0.018 0.000 1.131 123 R CA 1.214 57.304 56.100 -0.017 0.000 0.960 123 R CB -0.451 29.828 30.300 -0.034 0.000 0.856 123 R HN 0.503 nan 8.270 nan 0.000 0.436 124 A N 1.145 123.952 122.820 -0.022 0.000 1.930 124 A HA -0.040 4.281 4.320 0.001 0.000 0.217 124 A C 2.317 179.891 177.584 -0.016 0.000 1.175 124 A CA 1.531 53.557 52.037 -0.019 0.000 0.627 124 A CB -0.474 18.514 19.000 -0.020 0.000 0.815 124 A HN 0.385 nan 8.150 nan 0.000 0.443 125 A N -0.530 122.280 122.820 -0.016 0.000 1.968 125 A HA -0.005 4.316 4.320 0.001 0.000 0.217 125 A C 2.288 179.862 177.584 -0.017 0.000 1.169 125 A CA 2.196 54.222 52.037 -0.017 0.000 0.638 125 A CB -0.847 18.142 19.000 -0.019 0.000 0.812 125 A HN 0.732 nan 8.150 nan 0.000 0.446 126 T N -5.014 109.532 114.554 -0.013 0.000 3.022 126 T HA 0.156 4.507 4.350 0.001 0.000 0.250 126 T C 0.481 175.173 174.700 -0.013 0.000 1.060 126 T CA 0.477 62.570 62.100 -0.012 0.000 1.013 126 T CB 0.043 68.909 68.868 -0.004 0.000 0.982 126 T HN 0.282 nan 8.240 nan 0.000 0.508 127 K N 1.223 121.616 120.400 -0.012 0.000 3.125 127 K HA -0.128 4.193 4.320 0.001 0.000 0.268 127 K C -0.407 176.187 176.600 -0.010 0.000 1.078 127 K CA 0.571 56.851 56.287 -0.012 0.000 0.775 127 K CB -1.718 30.773 32.500 -0.014 0.000 1.253 127 K HN 0.636 nan 8.250 nan 0.000 0.486 128 R N -1.244 119.254 120.500 -0.005 0.000 2.867 128 R HA 0.450 4.791 4.340 0.001 0.000 0.268 128 R C 0.646 176.955 176.300 0.015 0.000 1.014 128 R CA -0.720 55.380 56.100 0.001 0.000 0.946 128 R CB 1.463 31.765 30.300 0.002 0.000 1.208 128 R HN -0.047 nan 8.270 nan 0.000 0.477 129 S N -0.594 115.122 115.700 0.027 0.000 2.549 129 S HA 0.173 4.644 4.470 0.001 0.000 0.225 129 S C 0.515 175.189 174.600 0.123 0.000 1.039 129 S CA -0.140 58.095 58.200 0.059 0.000 0.942 129 S CB 1.112 64.347 63.200 0.058 0.000 0.881 129 S HN 0.720 nan 8.310 nan 0.000 0.503 130 G N 1.742 110.622 108.800 0.132 0.000 2.477 130 G HA2 0.545 4.506 3.960 0.001 0.000 0.304 130 G HA3 0.545 4.506 3.960 0.001 0.000 0.304 130 G C -0.395 174.639 174.900 0.223 0.000 1.175 130 G CA -0.253 44.991 45.100 0.239 0.000 0.907 130 G HN 0.277 nan 8.290 nan 0.000 0.509 131 T N -2.119 112.590 114.554 0.259 0.000 2.900 131 T HA 0.669 5.020 4.350 0.001 0.000 0.303 131 T C -0.688 174.111 174.700 0.165 0.000 1.142 131 T CA -0.720 61.492 62.100 0.186 0.000 1.007 131 T CB 1.646 70.620 68.868 0.176 0.000 1.156 131 T HN 0.377 nan 8.240 nan 0.000 0.490 132 I N 1.555 122.178 120.570 0.088 0.000 2.433 132 I HA 0.725 4.896 4.170 0.001 0.000 0.292 132 I C 0.164 176.235 176.117 -0.077 0.000 1.001 132 I CA -0.989 60.306 61.300 -0.009 0.000 1.119 132 I CB 1.741 39.685 38.000 -0.093 0.000 1.289 132 I HN 1.065 nan 8.210 nan 0.000 0.438 133 A N 5.442 128.184 122.820 -0.130 0.000 2.485 133 A HA 0.874 5.195 4.320 0.001 0.000 0.292 133 A C -1.350 176.146 177.584 -0.148 0.000 1.147 133 A CA -0.428 51.601 52.037 -0.013 0.000 0.750 133 A CB 1.147 20.195 19.000 0.078 0.000 1.331 133 A HN 0.474 nan 8.150 nan 0.000 0.419 134 F N 0.573 120.640 119.950 0.194 0.000 2.450 134 F HA 0.499 5.027 4.527 0.002 0.000 0.328 134 F C 1.377 177.250 175.800 0.121 0.000 1.068 134 F CA -0.081 58.030 58.000 0.184 0.000 1.007 134 F CB 1.571 40.770 39.000 0.332 0.000 1.251 134 F HN 0.581 nan 8.300 nan 0.000 0.492 135 S N 0.121 115.993 115.700 0.287 0.000 2.549 135 S HA 0.384 4.855 4.470 0.001 0.000 0.286 135 S C 1.005 175.670 174.600 0.109 0.000 1.314 135 S CA -0.117 58.172 58.200 0.148 0.000 1.062 135 S CB 0.488 63.758 63.200 0.116 0.000 0.865 135 S HN 1.525 nan 8.310 nan 0.000 0.498 136 G N 1.171 109.991 108.800 0.033 0.000 2.168 136 G HA2 -0.087 3.874 3.960 0.001 0.000 0.263 136 G HA3 -0.087 3.874 3.960 0.001 0.000 0.263 136 G C 0.364 175.250 174.900 -0.024 0.000 0.977 136 G CA 0.146 45.234 45.100 -0.019 0.000 0.659 136 G HN 1.619 nan 8.290 nan 0.000 0.533 137 A N -0.678 122.149 122.820 0.012 0.000 2.366 137 A HA 0.662 4.982 4.320 0.001 0.000 0.249 137 A C -0.365 177.141 177.584 -0.130 0.000 1.084 137 A CA 0.313 52.302 52.037 -0.080 0.000 0.794 137 A CB 0.671 19.709 19.000 0.063 0.000 1.034 137 A HN 1.506 nan 8.150 nan 0.000 0.491 138 Y N 0.582 120.589 120.300 -0.488 0.000 2.354 138 Y HA 0.488 5.038 4.550 0.001 0.000 0.330 138 Y C 0.050 175.612 175.900 -0.564 0.000 1.011 138 Y CA -0.533 57.319 58.100 -0.413 0.000 1.099 138 Y CB 1.417 39.693 38.460 -0.307 0.000 1.179 138 Y HN 0.779 nan 8.280 nan 0.000 0.442 139 H N 3.610 122.259 119.070 -0.701 0.000 3.398 139 H HA 0.479 5.036 4.556 0.001 0.000 0.260 139 H C 0.494 175.539 175.328 -0.473 0.000 1.189 139 H CA 0.404 56.210 56.048 -0.403 0.000 1.145 139 H CB 1.294 30.945 29.762 -0.186 0.000 1.599 139 H HN 0.855 nan 8.280 nan 0.000 0.615 140 G N 0.730 109.036 108.800 -0.823 0.000 2.347 140 G HA2 -0.064 3.897 3.960 0.001 0.000 0.477 140 G HA3 -0.064 3.897 3.960 0.001 0.000 0.477 140 G C -0.421 174.276 174.900 -0.339 0.000 1.349 140 G CA -1.002 43.846 45.100 -0.421 0.000 1.000 140 G HN 0.147 nan 8.290 nan 0.000 0.605 141 R N -0.124 120.302 120.500 -0.122 0.000 2.507 141 R HA 0.273 4.614 4.340 0.001 0.000 0.298 141 R C 1.151 177.439 176.300 -0.021 0.000 0.999 141 R CA 0.490 56.561 56.100 -0.050 0.000 1.082 141 R CB 0.567 30.882 30.300 0.024 0.000 1.246 141 R HN 0.775 nan 8.270 nan 0.000 0.553 142 T N -3.304 111.249 114.554 -0.000 0.000 2.874 142 T HA 0.123 4.474 4.350 0.001 0.000 0.281 142 T C 1.020 175.764 174.700 0.074 0.000 0.994 142 T CA -0.532 61.604 62.100 0.060 0.000 1.015 142 T CB 1.255 70.179 68.868 0.094 0.000 1.028 142 T HN 0.111 nan 8.240 nan 0.000 0.523 143 H N -0.562 118.533 119.070 0.042 0.000 2.289 143 H HA -0.099 4.458 4.556 0.001 0.000 0.294 143 H C 1.655 176.999 175.328 0.026 0.000 1.095 143 H CA 2.832 58.900 56.048 0.034 0.000 1.256 143 H CB -0.468 29.321 29.762 0.044 0.000 1.359 143 H HN 0.750 nan 8.280 nan 0.000 0.487 144 Y N 0.919 121.281 120.300 0.103 0.000 2.200 144 Y HA -0.215 4.335 4.550 0.001 0.000 0.290 144 Y C 2.679 178.572 175.900 -0.011 0.000 1.137 144 Y CA 1.725 59.841 58.100 0.027 0.000 1.163 144 Y CB -0.280 38.184 38.460 0.007 0.000 0.988 144 Y HN 0.352 nan 8.280 nan 0.000 0.518 145 T N -2.032 112.569 114.554 0.078 0.000 3.035 145 T HA -0.098 4.253 4.350 0.001 0.000 0.268 145 T C 1.869 176.500 174.700 -0.115 0.000 1.109 145 T CA 1.083 63.169 62.100 -0.023 0.000 1.119 145 T CB -0.594 68.263 68.868 -0.018 0.000 0.900 145 T HN 0.358 nan 8.240 nan 0.000 0.503 146 L N 0.484 121.649 121.223 -0.097 0.000 2.156 146 L HA 0.149 4.490 4.340 0.001 0.000 0.208 146 L C 3.214 180.025 176.870 -0.099 0.000 1.095 146 L CA 1.009 55.794 54.840 -0.093 0.000 0.770 146 L CB -0.600 41.420 42.059 -0.065 0.000 0.914 146 L HN 0.375 nan 8.230 nan 0.000 0.439 147 A N 0.085 122.807 122.820 -0.163 0.000 1.898 147 A HA -0.128 4.193 4.320 0.001 0.000 0.216 147 A C 2.213 179.670 177.584 -0.213 0.000 1.181 147 A CA 1.156 53.062 52.037 -0.218 0.000 0.620 147 A CB -0.573 18.209 19.000 -0.363 0.000 0.819 147 A HN 0.323 nan 8.150 nan 0.000 0.442 148 L N -0.154 120.924 121.223 -0.243 0.000 2.046 148 L HA -0.086 4.255 4.340 0.001 0.000 0.208 148 L C 0.830 177.749 176.870 0.081 0.000 1.077 148 L CA 0.707 55.480 54.840 -0.112 0.000 0.747 148 L CB -0.926 41.054 42.059 -0.131 0.000 0.896 148 L HN 0.193 nan 8.230 nan 0.000 0.432 149 T N 0.868 115.434 114.554 0.020 0.000 2.831 149 T HA 0.083 4.433 4.350 0.001 0.000 0.291 149 T C 0.851 175.574 174.700 0.037 0.000 0.981 149 T CA 0.171 62.257 62.100 -0.022 0.000 1.174 149 T CB 0.726 69.493 68.868 -0.169 0.000 0.929 149 T HN 0.392 nan 8.240 nan 0.000 0.532 150 G N 3.398 112.234 108.800 0.060 0.000 3.401 150 G HA2 0.389 4.350 3.960 0.001 0.000 0.251 150 G HA3 0.389 4.350 3.960 0.001 0.000 0.251 150 G C 0.042 174.986 174.900 0.073 0.000 0.960 150 G CA -0.300 44.836 45.100 0.060 0.000 1.900 150 G HN 0.636 nan 8.290 nan 0.000 0.645 151 K N 0.734 121.203 120.400 0.115 0.000 2.579 151 K HA 0.215 4.536 4.320 0.001 0.000 0.283 151 K C 0.196 176.889 176.600 0.155 0.000 1.069 151 K CA -0.642 55.728 56.287 0.140 0.000 0.977 151 K CB 0.984 33.642 32.500 0.263 0.000 1.334 151 K HN -0.092 nan 8.250 nan 0.000 0.462 152 V N 2.053 122.002 119.914 0.058 0.000 2.379 152 V HA -0.004 4.117 4.120 0.001 0.000 0.243 152 V C 0.650 176.733 176.094 -0.019 0.000 1.035 152 V CA 1.037 63.358 62.300 0.034 0.000 1.035 152 V CB -0.333 31.496 31.823 0.011 0.000 0.673 152 V HN 0.746 nan 8.190 nan 0.000 0.457 153 N N 1.151 119.814 118.700 -0.061 0.000 2.426 153 N HA 0.221 4.962 4.740 0.001 0.000 0.275 153 N C -1.654 173.678 175.510 -0.297 0.000 1.019 153 N CA -1.830 51.147 53.050 -0.122 0.000 0.941 153 N CB 1.865 40.323 38.487 -0.047 0.000 1.123 153 N HN 0.050 nan 8.380 nan 0.000 0.486 154 P HA 0.040 nan 4.420 nan 0.000 0.264 154 P C 0.500 177.686 177.300 -0.189 0.000 1.259 154 P CA 0.365 63.298 63.100 -0.280 0.000 0.841 154 P CB 0.140 31.702 31.700 -0.230 0.000 1.232 155 Y N 2.099 122.430 120.300 0.051 0.000 2.173 155 Y HA -0.200 4.351 4.550 0.001 0.000 0.282 155 Y C 1.955 177.857 175.900 0.004 0.000 1.192 155 Y CA 1.403 59.535 58.100 0.054 0.000 1.176 155 Y CB -0.771 37.755 38.460 0.110 0.000 0.969 155 Y HN 0.141 nan 8.280 nan 0.000 0.519 156 S N -1.596 114.167 115.700 0.104 0.000 3.021 156 S HA 0.618 5.088 4.470 0.001 0.000 0.252 156 S C 0.086 174.685 174.600 -0.002 0.000 0.996 156 S CA -0.421 57.795 58.200 0.027 0.000 1.084 156 S CB -0.092 63.114 63.200 0.011 0.000 1.021 156 S HN 0.295 nan 8.310 nan 0.000 0.566 157 A N 0.919 123.733 122.820 -0.011 0.000 2.462 157 A HA 0.623 4.944 4.320 0.001 0.000 0.243 157 A C 1.578 179.152 177.584 -0.017 0.000 1.076 157 A CA 0.315 52.340 52.037 -0.021 0.000 0.773 157 A CB -0.831 18.147 19.000 -0.038 0.000 1.010 157 A HN 1.732 nan 8.150 nan 0.000 0.493 158 G N 1.211 110.003 108.800 -0.013 0.000 2.189 158 G HA2 -0.309 3.652 3.960 0.001 0.000 0.267 158 G HA3 -0.309 3.652 3.960 0.001 0.000 0.267 158 G C 0.654 175.550 174.900 -0.006 0.000 0.975 158 G CA 1.030 46.124 45.100 -0.009 0.000 0.644 158 G HN 0.707 nan 8.290 nan 0.000 0.537 159 M N 0.313 119.907 119.600 -0.010 0.000 2.428 159 M HA 0.410 4.891 4.480 0.001 0.000 0.239 159 M C 1.443 177.747 176.300 0.006 0.000 1.121 159 M CA 1.064 56.360 55.300 -0.008 0.000 1.019 159 M CB 0.440 33.019 32.600 -0.036 0.000 1.485 159 M HN 1.311 nan 8.290 nan 0.000 0.484 160 G N 1.213 110.016 108.800 0.004 0.000 2.685 160 G HA2 -0.184 3.777 3.960 0.001 0.000 0.387 160 G HA3 -0.184 3.777 3.960 0.001 0.000 0.387 160 G C -0.761 174.143 174.900 0.006 0.000 1.324 160 G CA -1.127 43.979 45.100 0.009 0.000 0.878 160 G HN 0.208 nan 8.290 nan 0.000 0.527 161 L N 0.815 122.040 121.223 0.004 0.000 2.416 161 L HA 0.316 4.657 4.340 0.001 0.000 0.272 161 L C 1.447 178.320 176.870 0.006 0.000 1.161 161 L CA -0.624 54.213 54.840 -0.006 0.000 0.845 161 L CB 0.566 42.615 42.059 -0.017 0.000 1.119 161 L HN 0.518 nan 8.230 nan 0.000 0.464 162 M N 2.877 122.471 119.600 -0.010 0.000 2.163 162 M HA 0.305 4.786 4.480 0.001 0.000 0.305 162 M C -1.893 174.389 176.300 -0.030 0.000 1.166 162 M CA -2.048 53.256 55.300 0.008 0.000 1.132 162 M CB -0.682 31.897 32.600 -0.034 0.000 1.413 162 M HN 0.252 nan 8.290 nan 0.000 0.478 163 P HA 0.041 nan 4.420 nan 0.000 0.263 163 P C 0.075 177.278 177.300 -0.162 0.000 1.175 163 P CA 0.267 63.328 63.100 -0.065 0.000 0.761 163 P CB 0.139 31.851 31.700 0.019 0.000 0.794 164 G N 0.931 109.600 108.800 -0.218 0.000 2.535 164 G HA2 0.167 4.127 3.960 0.001 0.000 0.282 164 G HA3 0.167 4.127 3.960 0.001 0.000 0.282 164 G C -0.374 174.356 174.900 -0.283 0.000 1.350 164 G CA -0.533 44.383 45.100 -0.306 0.000 1.039 164 G HN 0.813 nan 8.290 nan 0.000 0.509 165 H N -3.538 115.368 119.070 -0.273 0.000 2.903 165 H HA -0.156 4.401 4.556 0.001 0.000 0.285 165 H C -0.660 174.405 175.328 -0.439 0.000 1.231 165 H CA 0.006 55.876 56.048 -0.296 0.000 1.135 165 H CB -1.679 28.104 29.762 0.036 0.000 1.328 165 H HN 0.242 nan 8.280 nan 0.000 0.388 166 V N 1.589 121.151 119.914 -0.586 0.000 2.407 166 V HA 0.333 4.454 4.120 0.001 0.000 0.291 166 V C -0.186 175.517 176.094 -0.651 0.000 1.018 166 V CA -0.634 61.401 62.300 -0.441 0.000 0.842 166 V CB 0.945 32.546 31.823 -0.371 0.000 0.996 166 V HN 0.179 nan 8.190 nan 0.000 0.426 167 Y N 3.175 123.449 120.300 -0.044 0.000 2.457 167 Y HA 0.744 5.295 4.550 0.001 0.000 0.333 167 Y C 0.363 176.192 175.900 -0.120 0.000 1.119 167 Y CA -0.900 57.160 58.100 -0.067 0.000 1.143 167 Y CB 1.362 39.783 38.460 -0.064 0.000 1.230 167 Y HN 0.482 nan 8.280 nan 0.000 0.469 168 R N 1.675 122.185 120.500 0.017 0.000 2.265 168 R HA 0.749 5.090 4.340 0.001 0.000 0.328 168 R C -1.082 175.146 176.300 -0.119 0.000 0.969 168 R CA -0.362 55.700 56.100 -0.063 0.000 0.832 168 R CB 0.428 30.712 30.300 -0.026 0.000 1.139 168 R HN 0.804 nan 8.270 nan 0.000 0.457 169 A N 4.407 127.063 122.820 -0.275 0.000 2.269 169 A HA 0.625 4.946 4.320 0.001 0.000 0.327 169 A C -0.879 176.669 177.584 -0.060 0.000 1.112 169 A CA -0.795 51.051 52.037 -0.318 0.000 0.865 169 A CB 0.839 19.361 19.000 -0.795 0.000 1.227 169 A HN 0.664 nan 8.150 nan 0.000 0.498 170 L N 1.021 122.314 121.223 0.116 0.000 2.275 170 L HA 0.263 4.604 4.340 0.001 0.000 0.288 170 L C -0.740 176.373 176.870 0.404 0.000 1.046 170 L CA -0.421 54.554 54.840 0.225 0.000 0.805 170 L CB 0.817 42.945 42.059 0.115 0.000 1.193 170 L HN 0.757 nan 8.230 nan 0.000 0.426 171 Y N 6.358 126.810 120.300 0.253 0.000 2.402 171 Y HA 0.169 4.720 4.550 0.001 0.000 0.333 171 Y C -1.750 174.030 175.900 -0.199 0.000 1.076 171 Y CA -1.833 56.258 58.100 -0.015 0.000 1.299 171 Y CB 0.680 39.115 38.460 -0.043 0.000 1.197 171 Y HN 0.355 nan 8.280 nan 0.000 0.517 172 P HA -0.027 nan 4.420 nan 0.000 0.264 172 P C -0.783 176.343 177.300 -0.290 0.000 1.193 172 P CA 0.212 62.974 63.100 -0.564 0.000 0.763 172 P CB 0.671 31.774 31.700 -0.995 0.000 0.810 173 C N 6.169 125.372 119.300 -0.162 0.000 3.280 173 C HA 0.280 4.741 4.460 0.001 0.000 0.334 173 C C -1.679 173.253 174.990 -0.096 0.000 0.977 173 C CA -1.355 57.576 59.018 -0.146 0.000 1.264 173 C CB -0.031 27.560 27.740 -0.250 0.000 1.688 173 C HN 0.374 nan 8.230 nan 0.000 0.592 174 P HA -0.154 nan 4.420 nan 0.000 0.216 174 P C 1.680 178.953 177.300 -0.045 0.000 1.150 174 P CA 1.050 64.129 63.100 -0.035 0.000 0.843 174 P CB 0.118 31.809 31.700 -0.016 0.000 0.787 175 L N -1.036 120.132 121.223 -0.092 0.000 2.129 175 L HA -0.174 4.167 4.340 0.001 0.000 0.212 175 L C 1.240 177.926 176.870 -0.307 0.000 1.087 175 L CA 2.071 56.799 54.840 -0.186 0.000 0.757 175 L CB -1.078 40.833 42.059 -0.246 0.000 0.896 175 L HN 0.159 nan 8.230 nan 0.000 0.434 176 H N -0.754 118.309 119.070 -0.012 0.000 2.472 176 H HA 0.406 4.963 4.556 0.002 0.000 0.287 176 H C 1.289 176.615 175.328 -0.003 0.000 1.112 176 H CA 0.201 56.249 56.048 -0.000 0.000 1.021 176 H CB -0.178 29.583 29.762 -0.002 0.000 1.635 176 H HN 0.333 nan 8.280 nan 0.000 0.559 177 G N 1.554 110.393 108.800 0.066 0.000 2.198 177 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 177 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 177 G C 0.125 175.045 174.900 0.034 0.000 1.025 177 G CA 0.111 45.238 45.100 0.045 0.000 0.769 177 G HN 0.433 nan 8.290 nan 0.000 0.507 178 I N 2.019 122.600 120.570 0.017 0.000 2.437 178 I HA 0.306 4.477 4.170 0.001 0.000 0.279 178 I C 0.979 177.080 176.117 -0.027 0.000 1.028 178 I CA -0.402 60.900 61.300 0.003 0.000 1.142 178 I CB 1.382 39.382 38.000 0.001 0.000 1.266 178 I HN 0.313 nan 8.210 nan 0.000 0.461 179 S N 3.694 119.390 115.700 -0.008 0.000 2.617 179 S HA 0.214 4.685 4.470 0.001 0.000 0.259 179 S C 0.914 175.502 174.600 -0.019 0.000 1.301 179 S CA -0.478 57.716 58.200 -0.009 0.000 0.984 179 S CB 1.155 64.366 63.200 0.019 0.000 0.954 179 S HN 0.627 nan 8.310 nan 0.000 0.572 180 E N 0.293 120.497 120.200 0.006 0.000 2.204 180 E HA -0.137 4.213 4.350 0.001 0.000 0.194 180 E C 1.011 177.713 176.600 0.170 0.000 0.989 180 E CA 1.109 57.558 56.400 0.081 0.000 0.824 180 E CB -0.162 29.646 29.700 0.180 0.000 0.756 180 E HN 0.611 nan 8.360 nan 0.000 0.477 181 D N 0.967 121.435 120.400 0.112 0.000 2.117 181 D HA -0.127 4.513 4.640 0.001 0.000 0.198 181 D C 1.495 177.861 176.300 0.110 0.000 0.982 181 D CA 0.872 54.939 54.000 0.113 0.000 0.828 181 D CB -0.209 40.637 40.800 0.076 0.000 0.967 181 D HN 0.079 nan 8.370 nan 0.000 0.464 182 D N 0.452 120.899 120.400 0.078 0.000 2.117 182 D HA -0.112 4.528 4.640 0.001 0.000 0.197 182 D C 1.968 178.323 176.300 0.092 0.000 0.987 182 D CA 1.227 55.268 54.000 0.068 0.000 0.829 182 D CB -0.227 40.598 40.800 0.042 0.000 0.961 182 D HN 0.146 nan 8.370 nan 0.000 0.460 183 A N 1.110 123.991 122.820 0.103 0.000 1.873 183 A HA -0.132 4.189 4.320 0.001 0.000 0.215 183 A C 2.191 179.940 177.584 0.274 0.000 1.186 183 A CA 0.819 52.956 52.037 0.167 0.000 0.616 183 A CB -0.483 18.519 19.000 0.002 0.000 0.823 183 A HN 0.096 nan 8.150 nan 0.000 0.442 184 I N 0.132 120.888 120.570 0.311 0.000 2.286 184 I HA -0.217 3.954 4.170 0.001 0.000 0.248 184 I C 2.879 179.100 176.117 0.172 0.000 1.115 184 I CA 1.381 62.815 61.300 0.225 0.000 1.392 184 I CB -1.540 36.586 38.000 0.210 0.000 1.065 184 I HN 0.367 nan 8.210 nan 0.000 0.418 185 A N 0.847 123.775 122.820 0.179 0.000 1.969 185 A HA -0.182 4.138 4.320 0.001 0.000 0.218 185 A C 2.490 180.123 177.584 0.081 0.000 1.169 185 A CA 1.962 54.099 52.037 0.167 0.000 0.635 185 A CB -0.738 18.331 19.000 0.114 0.000 0.810 185 A HN 0.555 nan 8.150 nan 0.000 0.445 186 S N -0.082 115.644 115.700 0.043 0.000 2.447 186 S HA -0.069 4.402 4.470 0.001 0.000 0.233 186 S C 1.793 176.308 174.600 -0.142 0.000 1.006 186 S CA 1.269 59.458 58.200 -0.020 0.000 0.957 186 S CB -0.653 62.550 63.200 0.006 0.000 0.773 186 S HN 0.513 nan 8.310 nan 0.000 0.507 187 I N 1.086 121.524 120.570 -0.220 0.000 2.277 187 I HA -0.099 4.072 4.170 0.001 0.000 0.243 187 I C 2.727 178.372 176.117 -0.786 0.000 1.094 187 I CA 1.175 62.154 61.300 -0.535 0.000 1.393 187 I CB -0.639 37.036 38.000 -0.541 0.000 1.078 187 I HN 0.334 nan 8.210 nan 0.000 0.417 188 H N 0.755 119.628 119.070 -0.327 0.000 2.421 188 H HA -0.141 4.415 4.556 0.001 0.000 0.298 188 H C 2.279 177.543 175.328 -0.107 0.000 1.087 188 H CA 1.246 57.208 56.048 -0.143 0.000 1.330 188 H CB -0.234 29.549 29.762 0.036 0.000 1.388 188 H HN 0.295 nan 8.280 nan 0.000 0.526 189 R N 0.718 121.202 120.500 -0.027 0.000 2.081 189 R HA -0.083 4.258 4.340 0.001 0.000 0.235 189 R C 2.350 178.608 176.300 -0.070 0.000 1.131 189 R CA 1.000 57.088 56.100 -0.019 0.000 0.960 189 R CB -0.159 30.131 30.300 -0.017 0.000 0.856 189 R HN 0.194 nan 8.270 nan 0.000 0.436 190 I N 0.046 120.502 120.570 -0.191 0.000 2.179 190 I HA -0.303 3.868 4.170 0.001 0.000 0.242 190 I C 1.922 177.968 176.117 -0.118 0.000 1.088 190 I CA 1.510 62.684 61.300 -0.211 0.000 1.357 190 I CB -0.337 37.468 38.000 -0.325 0.000 1.051 190 I HN 0.204 nan 8.210 nan 0.000 0.409 191 F N 0.797 120.657 119.950 -0.151 0.000 2.126 191 F HA -0.286 4.242 4.527 0.001 0.000 0.299 191 F C 2.665 178.400 175.800 -0.109 0.000 1.096 191 F CA 1.139 59.045 58.000 -0.157 0.000 1.255 191 F CB -0.237 38.681 39.000 -0.137 0.000 0.997 191 F HN 0.008 nan 8.300 nan 0.000 0.479 192 K N 0.143 120.623 120.400 0.132 0.000 2.186 192 K HA -0.052 4.269 4.320 0.001 0.000 0.202 192 K C 1.633 178.245 176.600 0.020 0.000 1.052 192 K CA 0.823 57.149 56.287 0.065 0.000 0.965 192 K CB 0.062 32.602 32.500 0.066 0.000 0.746 192 K HN 0.166 nan 8.250 nan 0.000 0.457 193 N N -0.019 118.683 118.700 0.002 0.000 2.387 193 N HA -0.036 4.705 4.740 0.001 0.000 0.176 193 N C 0.531 176.025 175.510 -0.027 0.000 1.022 193 N CA 0.947 53.992 53.050 -0.007 0.000 0.883 193 N CB 0.470 38.957 38.487 0.001 0.000 1.019 193 N HN 0.211 nan 8.380 nan 0.000 0.435 194 D N -0.527 119.821 120.400 -0.087 0.000 2.403 194 D HA 0.222 4.863 4.640 0.001 0.000 0.280 194 D C -0.265 175.844 176.300 -0.319 0.000 1.091 194 D CA 0.258 54.172 54.000 -0.145 0.000 0.884 194 D CB 1.586 42.331 40.800 -0.091 0.000 1.427 194 D HN 0.034 nan 8.370 nan 0.000 0.504 195 A N 1.061 123.649 122.820 -0.387 0.000 2.466 195 A HA 0.642 4.962 4.320 0.001 0.000 0.284 195 A C -0.515 176.989 177.584 -0.133 0.000 1.049 195 A CA -0.445 51.370 52.037 -0.371 0.000 0.760 195 A CB 1.310 19.834 19.000 -0.795 0.000 1.274 195 A HN 0.065 nan 8.150 nan 0.000 0.412 196 A N 3.729 126.475 122.820 -0.124 0.000 2.406 196 A HA 0.616 4.937 4.320 0.001 0.000 0.243 196 A C -1.339 176.074 177.584 -0.284 0.000 1.082 196 A CA -0.984 50.952 52.037 -0.169 0.000 0.786 196 A CB -0.222 18.685 19.000 -0.155 0.000 1.029 196 A HN 0.531 nan 8.150 nan 0.000 0.495 197 P HA -0.241 nan 4.420 nan 0.000 0.216 197 P C 1.206 178.324 177.300 -0.304 0.000 1.150 197 P CA 1.839 64.465 63.100 -0.789 0.000 0.843 197 P CB 0.008 30.981 31.700 -1.212 0.000 0.787 198 E N -0.826 119.241 120.200 -0.223 0.000 2.401 198 E HA -0.188 4.163 4.350 0.001 0.000 0.199 198 E C 0.639 177.189 176.600 -0.084 0.000 1.023 198 E CA 1.061 57.390 56.400 -0.117 0.000 0.859 198 E CB -0.638 29.005 29.700 -0.096 0.000 0.780 198 E HN 0.260 nan 8.360 nan 0.000 0.523 199 D N 0.339 120.684 120.400 -0.091 0.000 2.433 199 D HA 0.141 4.782 4.640 0.001 0.000 0.211 199 D C -0.077 176.221 176.300 -0.004 0.000 1.114 199 D CA -0.119 53.849 54.000 -0.053 0.000 0.837 199 D CB 0.630 41.385 40.800 -0.075 0.000 0.984 199 D HN 0.152 nan 8.370 nan 0.000 0.505 200 I N 1.657 122.230 120.570 0.005 0.000 2.307 200 I HA 0.210 4.380 4.170 0.001 0.000 0.289 200 I C 1.348 177.503 176.117 0.062 0.000 1.021 200 I CA -0.438 60.907 61.300 0.076 0.000 1.224 200 I CB 0.992 39.083 38.000 0.152 0.000 1.376 200 I HN -0.198 nan 8.210 nan 0.000 0.470 201 A N 5.440 128.301 122.820 0.069 0.000 1.970 201 A HA 0.526 4.846 4.320 0.001 0.000 0.216 201 A C 1.016 178.635 177.584 0.059 0.000 1.170 201 A CA 1.054 53.120 52.037 0.050 0.000 0.645 201 A CB 0.184 19.208 19.000 0.041 0.000 0.816 201 A HN 0.775 nan 8.150 nan 0.000 0.447 202 A N -1.340 121.530 122.820 0.083 0.000 2.605 202 A HA 0.649 4.970 4.320 0.001 0.000 0.294 202 A C -1.285 176.359 177.584 0.100 0.000 1.062 202 A CA -0.444 51.643 52.037 0.083 0.000 0.682 202 A CB 0.627 19.666 19.000 0.064 0.000 1.278 202 A HN 0.203 nan 8.150 nan 0.000 0.410 203 I N 1.749 122.386 120.570 0.111 0.000 2.382 203 I HA 0.420 4.591 4.170 0.001 0.000 0.286 203 I C -0.771 175.450 176.117 0.173 0.000 1.002 203 I CA -0.888 60.494 61.300 0.137 0.000 1.135 203 I CB 1.857 39.958 38.000 0.169 0.000 1.288 203 I HN 0.371 nan 8.210 nan 0.000 0.448 204 V N 7.662 127.678 119.914 0.170 0.000 2.427 204 V HA 0.537 4.658 4.120 0.001 0.000 0.286 204 V C -0.150 176.171 176.094 0.378 0.000 1.034 204 V CA -0.577 61.811 62.300 0.147 0.000 0.893 204 V CB 1.963 33.720 31.823 -0.109 0.000 0.982 204 V HN 0.570 nan 8.190 nan 0.000 0.452 205 I N 2.743 123.530 120.570 0.361 0.000 2.775 205 I HA 0.485 4.655 4.170 0.001 0.000 0.295 205 I C -0.703 175.603 176.117 0.315 0.000 1.287 205 I CA -0.495 61.047 61.300 0.403 0.000 1.029 205 I CB 2.733 40.880 38.000 0.246 0.000 1.282 205 I HN 0.657 nan 8.210 nan 0.000 0.426 206 E N 7.910 128.280 120.200 0.283 0.000 2.167 206 E HA 0.247 4.598 4.350 0.001 0.000 0.284 206 E C -1.951 174.760 176.600 0.186 0.000 1.016 206 E CA -1.518 54.986 56.400 0.174 0.000 0.817 206 E CB 1.222 30.944 29.700 0.037 0.000 1.080 206 E HN 0.392 nan 8.360 nan 0.000 0.397 207 P HA -0.162 nan 4.420 nan 0.000 0.216 207 P C -0.267 177.121 177.300 0.147 0.000 1.150 207 P CA 1.014 64.202 63.100 0.147 0.000 0.843 207 P CB 0.323 32.090 31.700 0.112 0.000 0.787 208 V N -0.059 119.894 119.914 0.065 0.000 2.524 208 V HA 0.160 4.281 4.120 0.001 0.000 0.297 208 V C -0.096 175.942 176.094 -0.094 0.000 1.035 208 V CA -0.851 61.444 62.300 -0.008 0.000 0.867 208 V CB 1.623 33.370 31.823 -0.126 0.000 1.004 208 V HN -0.088 nan 8.190 nan 0.000 0.426 209 Q N 2.185 121.894 119.800 -0.151 0.000 2.311 209 Q HA 0.250 4.591 4.340 0.001 0.000 0.272 209 Q C 1.092 177.042 176.000 -0.083 0.000 1.012 209 Q CA 0.629 56.310 55.803 -0.204 0.000 0.891 209 Q CB 1.710 30.220 28.738 -0.380 0.000 1.201 209 Q HN 0.941 nan 8.270 nan 0.000 0.391 210 G N 1.830 110.610 108.800 -0.034 0.000 2.670 210 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 210 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 210 G C 1.044 176.021 174.900 0.128 0.000 1.342 210 G CA 0.337 45.500 45.100 0.105 0.000 0.902 210 G HN 0.662 nan 8.290 nan 0.000 0.553 211 E N 1.001 121.186 120.200 -0.025 0.000 2.267 211 E HA 0.004 4.355 4.350 0.001 0.000 0.197 211 E C 2.340 178.907 176.600 -0.055 0.000 0.998 211 E CA 1.466 57.811 56.400 -0.092 0.000 0.830 211 E CB -0.857 28.708 29.700 -0.225 0.000 0.751 211 E HN 0.277 nan 8.360 nan 0.000 0.491 212 G N -0.761 108.018 108.800 -0.035 0.000 2.498 212 G HA2 0.026 3.987 3.960 0.001 0.000 0.219 212 G HA3 0.026 3.987 3.960 0.001 0.000 0.219 212 G C 1.085 176.002 174.900 0.028 0.000 1.119 212 G CA 0.545 45.629 45.100 -0.028 0.000 0.766 212 G HN 0.698 nan 8.290 nan 0.000 0.552 213 G N -1.798 106.959 108.800 -0.071 0.000 2.200 213 G HA2 -0.048 3.913 3.960 0.001 0.000 0.145 213 G HA3 -0.048 3.913 3.960 0.001 0.000 0.145 213 G C 0.374 174.990 174.900 -0.474 0.000 1.021 213 G CA -0.125 44.770 45.100 -0.342 0.000 0.720 213 G HN 0.613 nan 8.290 nan 0.000 0.494 214 F N -0.975 118.730 119.950 -0.408 0.000 3.039 214 F HA -0.174 4.354 4.527 0.002 0.000 0.287 214 F C 0.294 175.896 175.800 -0.330 0.000 0.956 214 F CA 0.032 57.850 58.000 -0.303 0.000 0.971 214 F CB -2.333 36.517 39.000 -0.250 0.000 0.943 214 F HN 0.466 nan 8.300 nan 0.000 0.766 215 Y N -0.380 119.968 120.300 0.079 0.000 2.330 215 Y HA 0.645 5.196 4.550 0.001 0.000 0.336 215 Y C 0.558 176.530 175.900 0.121 0.000 1.036 215 Y CA -0.518 57.639 58.100 0.095 0.000 1.125 215 Y CB 1.256 39.779 38.460 0.105 0.000 1.194 215 Y HN 0.277 nan 8.280 nan 0.000 0.469 216 A N 2.237 125.222 122.820 0.275 0.000 2.312 216 A HA 0.664 4.985 4.320 0.001 0.000 0.328 216 A C -0.361 177.329 177.584 0.175 0.000 1.158 216 A CA -0.717 51.438 52.037 0.197 0.000 0.821 216 A CB 0.669 19.726 19.000 0.095 0.000 1.170 216 A HN 0.671 nan 8.150 nan 0.000 0.490 217 S N 0.885 116.666 115.700 0.136 0.000 2.584 217 S HA 0.471 4.942 4.470 0.001 0.000 0.273 217 S C 0.758 175.403 174.600 0.076 0.000 1.311 217 S CA -0.204 58.003 58.200 0.011 0.000 1.034 217 S CB 0.911 64.149 63.200 0.064 0.000 0.939 217 S HN 1.058 nan 8.310 nan 0.000 0.513 218 S N 2.292 118.044 115.700 0.087 0.000 2.632 218 S HA 0.352 4.823 4.470 0.001 0.000 0.271 218 S C -2.271 172.395 174.600 0.110 0.000 1.260 218 S CA -1.266 56.989 58.200 0.091 0.000 1.010 218 S CB 0.699 63.950 63.200 0.084 0.000 0.965 218 S HN 0.294 nan 8.310 nan 0.000 0.534 219 P HA -0.048 nan 4.420 nan 0.000 0.216 219 P C 1.523 178.849 177.300 0.045 0.000 1.150 219 P CA 1.827 64.960 63.100 0.054 0.000 0.837 219 P CB -0.178 31.545 31.700 0.039 0.000 0.786 220 A N -1.102 121.753 122.820 0.057 0.000 1.877 220 A HA -0.203 4.118 4.320 0.001 0.000 0.216 220 A C 2.107 179.710 177.584 0.030 0.000 1.186 220 A CA 1.379 53.442 52.037 0.043 0.000 0.620 220 A CB -1.812 17.221 19.000 0.056 0.000 0.822 220 A HN 0.160 nan 8.150 nan 0.000 0.443 221 F N -0.200 119.734 119.950 -0.028 0.000 2.102 221 F HA -0.176 4.352 4.527 0.001 0.000 0.298 221 F C 2.132 177.905 175.800 -0.044 0.000 1.105 221 F CA 2.315 60.285 58.000 -0.049 0.000 1.239 221 F CB -0.317 38.619 39.000 -0.106 0.000 0.991 221 F HN 0.238 nan 8.300 nan 0.000 0.474 222 M N 0.786 120.316 119.600 -0.118 0.000 2.149 222 M HA -0.228 4.253 4.480 0.001 0.000 0.261 222 M C 2.115 178.305 176.300 -0.184 0.000 1.064 222 M CA 1.742 56.945 55.300 -0.162 0.000 1.102 222 M CB -0.697 31.915 32.600 0.018 0.000 1.369 222 M HN 0.324 nan 8.290 nan 0.000 0.408 223 Q N -1.040 118.687 119.800 -0.121 0.000 2.119 223 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 223 Q C 2.167 178.093 176.000 -0.122 0.000 0.972 223 Q CA 1.465 57.218 55.803 -0.084 0.000 0.847 223 Q CB -0.095 28.620 28.738 -0.039 0.000 0.903 223 Q HN 0.519 nan 8.270 nan 0.000 0.433 224 R N -0.056 120.326 120.500 -0.196 0.000 2.075 224 R HA -0.137 4.204 4.340 0.001 0.000 0.232 224 R C 2.213 178.388 176.300 -0.208 0.000 1.126 224 R CA 0.940 56.931 56.100 -0.181 0.000 0.963 224 R CB -0.351 29.826 30.300 -0.204 0.000 0.858 224 R HN 0.162 nan 8.270 nan 0.000 0.435 225 L N 1.204 122.200 121.223 -0.378 0.000 2.012 225 L HA -0.181 4.160 4.340 0.001 0.000 0.210 225 L C 2.398 179.211 176.870 -0.095 0.000 1.073 225 L CA 1.804 56.484 54.840 -0.268 0.000 0.748 225 L CB -0.517 41.316 42.059 -0.378 0.000 0.891 225 L HN -0.051 nan 8.230 nan 0.000 0.431 226 R N 0.026 120.474 120.500 -0.088 0.000 2.083 226 R HA -0.138 4.203 4.340 0.001 0.000 0.237 226 R C 2.141 178.430 176.300 -0.018 0.000 1.137 226 R CA 1.913 57.995 56.100 -0.029 0.000 0.951 226 R CB -0.969 29.319 30.300 -0.020 0.000 0.851 226 R HN 0.477 nan 8.270 nan 0.000 0.434 227 A N 0.615 123.417 122.820 -0.030 0.000 1.902 227 A HA -0.129 4.192 4.320 0.001 0.000 0.217 227 A C 2.294 179.878 177.584 -0.000 0.000 1.181 227 A CA 1.532 53.558 52.037 -0.019 0.000 0.623 227 A CB -0.768 18.221 19.000 -0.019 0.000 0.818 227 A HN 0.453 nan 8.150 nan 0.000 0.443 228 L N -0.520 120.720 121.223 0.029 0.000 2.017 228 L HA -0.240 4.101 4.340 0.001 0.000 0.208 228 L C 2.561 179.521 176.870 0.149 0.000 1.073 228 L CA 2.120 57.032 54.840 0.119 0.000 0.745 228 L CB -0.425 41.709 42.059 0.126 0.000 0.894 228 L HN 0.492 nan 8.230 nan 0.000 0.432 229 C N 0.162 119.525 119.300 0.105 0.000 2.429 229 C HA -0.158 4.303 4.460 0.001 0.000 0.277 229 C C 2.321 177.338 174.990 0.044 0.000 1.262 229 C CA 0.753 59.834 59.018 0.105 0.000 1.733 229 C CB -1.077 26.707 27.740 0.074 0.000 2.010 229 C HN 0.617 nan 8.230 nan 0.000 0.483 230 D N 0.408 120.808 120.400 0.000 0.000 2.104 230 D HA -0.152 4.489 4.640 0.001 0.000 0.194 230 D C 2.095 178.347 176.300 -0.080 0.000 0.994 230 D CA 1.173 55.151 54.000 -0.037 0.000 0.830 230 D CB -0.627 40.150 40.800 -0.040 0.000 0.959 230 D HN 0.619 nan 8.370 nan 0.000 0.452 231 E N -0.264 119.854 120.200 -0.136 0.000 2.118 231 E HA -0.185 4.166 4.350 0.001 0.000 0.195 231 E C 1.030 177.376 176.600 -0.423 0.000 0.992 231 E CA 0.926 57.146 56.400 -0.299 0.000 0.804 231 E CB 0.137 29.580 29.700 -0.428 0.000 0.741 231 E HN 0.426 nan 8.360 nan 0.000 0.458 232 H N -1.653 117.392 119.070 -0.040 0.000 2.594 232 H HA 0.200 4.757 4.556 0.002 0.000 0.279 232 H C 0.953 176.238 175.328 -0.071 0.000 1.042 232 H CA 0.641 56.636 56.048 -0.089 0.000 1.177 232 H CB 1.105 30.770 29.762 -0.161 0.000 1.524 232 H HN 0.324 nan 8.280 nan 0.000 0.537 233 G N 1.869 110.682 108.800 0.021 0.000 2.249 233 G HA2 -0.289 3.672 3.960 0.001 0.000 0.273 233 G HA3 -0.289 3.672 3.960 0.001 0.000 0.273 233 G C 0.156 175.071 174.900 0.024 0.000 1.036 233 G CA 0.211 45.314 45.100 0.005 0.000 0.824 233 G HN 0.361 nan 8.290 nan 0.000 0.504 234 I N 0.837 121.442 120.570 0.059 0.000 2.396 234 I HA 0.342 4.513 4.170 0.001 0.000 0.292 234 I C 0.953 177.101 176.117 0.053 0.000 0.999 234 I CA -0.985 60.357 61.300 0.070 0.000 1.310 234 I CB 1.091 39.167 38.000 0.127 0.000 1.404 234 I HN -0.021 nan 8.210 nan 0.000 0.496 235 M N 6.268 125.894 119.600 0.043 0.000 2.217 235 M HA 0.201 4.681 4.480 0.001 0.000 0.354 235 M C -0.537 175.796 176.300 0.056 0.000 1.225 235 M CA -0.579 54.741 55.300 0.033 0.000 1.137 235 M CB 0.706 33.319 32.600 0.022 0.000 1.576 235 M HN 0.290 nan 8.290 nan 0.000 0.461 236 L N 5.773 127.029 121.223 0.054 0.000 2.257 236 L HA 0.495 4.836 4.340 0.001 0.000 0.290 236 L C -0.930 175.984 176.870 0.073 0.000 1.044 236 L CA 0.151 55.037 54.840 0.076 0.000 0.810 236 L CB 0.208 42.308 42.059 0.070 0.000 1.193 236 L HN 0.568 nan 8.230 nan 0.000 0.425 237 I N 5.574 126.195 120.570 0.085 0.000 2.330 237 I HA 0.490 4.661 4.170 0.001 0.000 0.289 237 I C 0.134 176.311 176.117 0.100 0.000 1.001 237 I CA -0.512 60.831 61.300 0.071 0.000 1.193 237 I CB 1.559 39.587 38.000 0.047 0.000 1.345 237 I HN 0.773 nan 8.210 nan 0.000 0.461 238 A N 4.884 127.758 122.820 0.090 0.000 2.252 238 A HA 0.306 4.627 4.320 0.001 0.000 0.309 238 A C -0.453 177.206 177.584 0.124 0.000 1.285 238 A CA -0.467 51.640 52.037 0.117 0.000 0.900 238 A CB 0.358 19.415 19.000 0.094 0.000 1.157 238 A HN 0.662 nan 8.150 nan 0.000 0.536 239 D N 2.614 123.117 120.400 0.172 0.000 2.393 239 D HA 0.150 4.791 4.640 0.001 0.000 0.232 239 D C 0.213 176.621 176.300 0.179 0.000 1.192 239 D CA 0.134 54.245 54.000 0.186 0.000 0.882 239 D CB 0.565 41.548 40.800 0.306 0.000 1.038 239 D HN 0.570 nan 8.370 nan 0.000 0.499 240 E N 2.941 123.259 120.200 0.196 0.000 2.496 240 E HA 0.054 4.405 4.350 0.001 0.000 0.202 240 E C 1.534 178.270 176.600 0.227 0.000 1.021 240 E CA -0.147 56.396 56.400 0.239 0.000 1.015 240 E CB 0.991 30.942 29.700 0.419 0.000 1.102 240 E HN 0.321 nan 8.360 nan 0.000 0.452 241 V N 0.966 120.984 119.914 0.172 0.000 2.324 241 V HA -0.313 3.808 4.120 0.001 0.000 0.250 241 V C 2.355 178.509 176.094 0.100 0.000 1.060 241 V CA 2.253 64.638 62.300 0.142 0.000 1.042 241 V CB -0.198 31.692 31.823 0.112 0.000 0.650 241 V HN 0.347 nan 8.190 nan 0.000 0.450 242 Q N -0.696 119.144 119.800 0.066 0.000 2.390 242 Q HA -0.058 4.283 4.340 0.001 0.000 0.216 242 Q C 2.254 178.228 176.000 -0.043 0.000 0.916 242 Q CA 0.943 56.754 55.803 0.013 0.000 0.911 242 Q CB 0.177 28.918 28.738 0.005 0.000 1.035 242 Q HN 0.722 nan 8.270 nan 0.000 0.541 243 S N -0.663 115.014 115.700 -0.040 0.000 2.489 243 S HA 0.116 4.587 4.470 0.001 0.000 0.228 243 S C 1.107 175.656 174.600 -0.085 0.000 0.995 243 S CA 0.194 58.343 58.200 -0.086 0.000 0.934 243 S CB -0.105 63.066 63.200 -0.048 0.000 0.771 243 S HN 0.374 nan 8.310 nan 0.000 0.522 244 G N 0.225 109.001 108.800 -0.040 0.000 2.570 244 G HA2 0.460 4.421 3.960 0.001 0.000 0.276 244 G HA3 0.460 4.421 3.960 0.001 0.000 0.276 244 G C 0.601 175.276 174.900 -0.376 0.000 1.346 244 G CA -0.398 44.565 45.100 -0.229 0.000 1.034 244 G HN 1.367 nan 8.290 nan 0.000 0.512 245 A N -2.318 120.083 122.820 -0.697 0.000 2.745 245 A HA 0.257 4.578 4.320 0.001 0.000 0.296 245 A C 2.085 179.325 177.584 -0.574 0.000 1.500 245 A CA 1.798 53.465 52.037 -0.617 0.000 0.766 245 A CB -1.501 17.332 19.000 -0.279 0.000 1.030 245 A HN 2.999 nan 8.150 nan 0.000 0.489 246 G N -1.630 106.809 108.800 -0.602 0.000 2.184 246 G HA2 -0.370 3.591 3.960 0.001 0.000 0.264 246 G HA3 -0.370 3.591 3.960 0.001 0.000 0.264 246 G C 0.852 175.725 174.900 -0.045 0.000 0.975 246 G CA 1.317 46.239 45.100 -0.297 0.000 0.642 246 G HN 1.521 nan 8.290 nan 0.000 0.536 247 R N 1.015 121.465 120.500 -0.084 0.000 2.139 247 R HA -0.050 4.291 4.340 0.001 0.000 0.243 247 R C 2.751 179.008 176.300 -0.072 0.000 1.145 247 R CA 2.581 58.645 56.100 -0.060 0.000 0.976 247 R CB -0.663 29.576 30.300 -0.103 0.000 0.866 247 R HN 0.733 nan 8.270 nan 0.000 0.449 248 T N -4.285 110.216 114.554 -0.088 0.000 3.163 248 T HA 0.336 4.687 4.350 0.001 0.000 0.252 248 T C 1.177 175.854 174.700 -0.039 0.000 1.056 248 T CA 0.291 62.349 62.100 -0.070 0.000 0.947 248 T CB 0.573 69.399 68.868 -0.070 0.000 1.016 248 T HN 0.357 nan 8.240 nan 0.000 0.554 249 G N 1.131 109.916 108.800 -0.024 0.000 2.232 249 G HA2 -0.189 3.772 3.960 0.001 0.000 0.226 249 G HA3 -0.189 3.772 3.960 0.001 0.000 0.226 249 G C 0.257 175.150 174.900 -0.012 0.000 0.996 249 G CA 0.111 45.208 45.100 -0.005 0.000 0.626 249 G HN 1.184 nan 8.290 nan 0.000 0.509 250 T N -1.718 112.809 114.554 -0.045 0.000 2.916 250 T HA 0.691 5.042 4.350 0.001 0.000 0.292 250 T C 1.111 175.713 174.700 -0.164 0.000 1.064 250 T CA -0.047 62.015 62.100 -0.062 0.000 1.011 250 T CB 2.123 70.974 68.868 -0.028 0.000 1.152 250 T HN 0.681 nan 8.240 nan 0.000 0.510 251 L N -0.116 120.971 121.223 -0.226 0.000 2.012 251 L HA 0.282 4.622 4.340 0.001 0.000 0.210 251 L C -0.115 176.302 176.870 -0.755 0.000 1.073 251 L CA 1.743 56.279 54.840 -0.506 0.000 0.748 251 L CB -0.650 41.158 42.059 -0.418 0.000 0.891 251 L HN 0.714 nan 8.230 nan 0.000 0.431 252 F N -2.400 117.479 119.950 -0.119 0.000 2.520 252 F HA 0.484 5.012 4.527 0.001 0.000 0.322 252 F C 1.082 176.852 175.800 -0.050 0.000 1.103 252 F CA -0.289 57.664 58.000 -0.077 0.000 0.926 252 F CB 1.334 40.296 39.000 -0.063 0.000 1.154 252 F HN -0.133 nan 8.300 nan 0.000 0.453 253 A N 2.933 125.825 122.820 0.121 0.000 2.019 253 A HA -0.129 4.192 4.320 0.001 0.000 0.219 253 A C 2.086 179.725 177.584 0.091 0.000 1.164 253 A CA 1.341 53.419 52.037 0.069 0.000 0.644 253 A CB -0.416 18.612 19.000 0.047 0.000 0.805 253 A HN 0.733 nan 8.150 nan 0.000 0.449 254 M N 0.010 119.688 119.600 0.131 0.000 2.358 254 M HA -0.143 4.338 4.480 0.001 0.000 0.264 254 M C 1.623 177.963 176.300 0.066 0.000 1.064 254 M CA 1.141 56.495 55.300 0.091 0.000 1.093 254 M CB -1.318 31.328 32.600 0.076 0.000 1.401 254 M HN 0.564 nan 8.290 nan 0.000 0.440 255 E N -0.025 120.220 120.200 0.075 0.000 2.204 255 E HA -0.202 4.149 4.350 0.001 0.000 0.195 255 E C 1.404 178.022 176.600 0.030 0.000 0.990 255 E CA 0.845 57.270 56.400 0.043 0.000 0.821 255 E CB -0.160 29.564 29.700 0.041 0.000 0.750 255 E HN 0.657 nan 8.360 nan 0.000 0.477 256 Q N -0.518 119.303 119.800 0.035 0.000 2.280 256 Q HA 0.124 4.465 4.340 0.001 0.000 0.202 256 Q C 1.257 177.278 176.000 0.033 0.000 0.903 256 Q CA 0.061 55.881 55.803 0.028 0.000 0.948 256 Q CB 0.441 29.193 28.738 0.024 0.000 1.058 256 Q HN 0.217 nan 8.270 nan 0.000 0.493 257 M N -1.653 117.969 119.600 0.038 0.000 2.461 257 M HA 0.205 4.686 4.480 0.001 0.000 0.255 257 M C 1.185 177.502 176.300 0.029 0.000 1.137 257 M CA 0.791 56.115 55.300 0.039 0.000 1.086 257 M CB 0.346 32.975 32.600 0.049 0.000 1.356 257 M HN 0.361 nan 8.290 nan 0.000 0.487 258 G N 1.473 110.287 108.800 0.024 0.000 2.176 258 G HA2 -0.191 3.770 3.960 0.001 0.000 0.253 258 G HA3 -0.191 3.770 3.960 0.001 0.000 0.253 258 G C 0.129 175.041 174.900 0.020 0.000 0.979 258 G CA 0.323 45.434 45.100 0.019 0.000 0.641 258 G HN 0.532 nan 8.290 nan 0.000 0.530 259 V N -3.429 116.501 119.914 0.026 0.000 3.147 259 V HA 0.985 5.106 4.120 0.001 0.000 0.306 259 V C -0.004 176.119 176.094 0.048 0.000 1.209 259 V CA -0.717 61.604 62.300 0.035 0.000 1.023 259 V CB 1.572 33.409 31.823 0.023 0.000 1.059 259 V HN 1.803 nan 8.190 nan 0.000 0.435 260 A N 3.032 125.900 122.820 0.080 0.000 2.337 260 A HA 1.029 5.350 4.320 0.001 0.000 0.329 260 A C -2.536 175.129 177.584 0.134 0.000 1.146 260 A CA -1.788 50.311 52.037 0.102 0.000 0.800 260 A CB 1.346 20.430 19.000 0.140 0.000 1.220 260 A HN 0.831 nan 8.150 nan 0.000 0.472 261 P HA 0.308 nan 4.420 nan 0.000 0.280 261 P C -0.498 176.887 177.300 0.143 0.000 1.272 261 P CA -0.303 62.858 63.100 0.101 0.000 0.819 261 P CB 1.245 32.987 31.700 0.069 0.000 1.122 262 D N -0.551 119.899 120.400 0.084 0.000 2.213 262 D HA 0.104 4.744 4.640 0.001 0.000 0.205 262 D C 0.480 176.824 176.300 0.073 0.000 0.961 262 D CA 1.249 55.283 54.000 0.056 0.000 0.853 262 D CB 0.323 41.124 40.800 0.002 0.000 0.967 262 D HN 0.252 nan 8.370 nan 0.000 0.496 263 L N -0.415 120.841 121.223 0.055 0.000 2.445 263 L HA 0.353 4.694 4.340 0.001 0.000 0.262 263 L C -0.663 176.219 176.870 0.020 0.000 0.974 263 L CA -0.407 54.454 54.840 0.035 0.000 0.822 263 L CB 2.822 44.894 42.059 0.021 0.000 1.339 263 L HN -0.362 nan 8.230 nan 0.000 0.409 264 T N 0.157 114.708 114.554 -0.004 0.000 2.881 264 T HA 0.544 4.895 4.350 0.001 0.000 0.290 264 T C -0.467 174.241 174.700 0.013 0.000 1.000 264 T CA -0.621 61.465 62.100 -0.023 0.000 0.978 264 T CB 1.794 70.558 68.868 -0.174 0.000 0.997 264 T HN 0.676 nan 8.240 nan 0.000 0.443 265 T N 1.079 115.655 114.554 0.037 0.000 2.867 265 T HA 0.842 5.193 4.350 0.001 0.000 0.282 265 T C -0.569 174.211 174.700 0.133 0.000 1.000 265 T CA -0.808 61.278 62.100 -0.024 0.000 1.042 265 T CB 0.499 69.357 68.868 -0.017 0.000 0.973 265 T HN 0.506 nan 8.240 nan 0.000 0.465 266 F N -0.161 119.840 119.950 0.086 0.000 2.626 266 F HA 0.988 5.516 4.527 0.002 0.000 0.311 266 F C -0.266 175.584 175.800 0.083 0.000 1.088 266 F CA -1.081 57.007 58.000 0.147 0.000 0.949 266 F CB 1.136 40.289 39.000 0.254 0.000 1.322 266 F HN 1.009 nan 8.300 nan 0.000 0.461 267 A N 0.801 123.789 122.820 0.280 0.000 5.813 267 A HA 0.549 4.870 4.320 0.001 0.000 0.186 267 A C 0.184 177.853 177.584 0.142 0.000 0.898 267 A CA -0.200 51.935 52.037 0.163 0.000 0.822 267 A CB -0.497 18.539 19.000 0.060 0.000 2.156 267 A HN 0.905 nan 8.150 nan 0.000 1.053 268 K N -1.183 119.271 120.400 0.089 0.000 2.026 268 K HA -0.289 4.032 4.320 0.001 0.000 0.145 268 K C 1.520 178.157 176.600 0.061 0.000 0.872 268 K CA 2.084 58.407 56.287 0.060 0.000 0.349 268 K CB -1.605 30.923 32.500 0.047 0.000 0.715 268 K HN 0.567 nan 8.250 nan 0.000 0.815 269 S N 0.534 116.261 115.700 0.046 0.000 2.500 269 S HA -0.102 4.369 4.470 0.001 0.000 0.239 269 S C 1.648 176.281 174.600 0.055 0.000 0.989 269 S CA 1.029 59.257 58.200 0.046 0.000 0.951 269 S CB -0.219 63.003 63.200 0.036 0.000 0.759 269 S HN 0.338 nan 8.310 nan 0.000 0.523 270 I N 1.540 122.148 120.570 0.063 0.000 2.335 270 I HA -0.158 4.013 4.170 0.001 0.000 0.251 270 I C 1.695 177.855 176.117 0.071 0.000 1.129 270 I CA 1.219 62.548 61.300 0.047 0.000 1.402 270 I CB -0.232 37.868 38.000 0.167 0.000 1.069 270 I HN 0.233 nan 8.210 nan 0.000 0.424 271 A N -0.772 122.121 122.820 0.121 0.000 2.564 271 A HA 0.553 4.873 4.320 0.001 0.000 0.279 271 A C 1.478 179.209 177.584 0.246 0.000 1.232 271 A CA 0.217 52.351 52.037 0.162 0.000 0.950 271 A CB -0.792 18.326 19.000 0.196 0.000 1.138 271 A HN 0.634 nan 8.150 nan 0.000 0.526 272 G N -0.621 108.281 108.800 0.170 0.000 2.390 272 G HA2 0.144 4.105 3.960 0.001 0.000 0.299 272 G HA3 0.144 4.105 3.960 0.001 0.000 0.299 272 G C 1.306 176.299 174.900 0.154 0.000 1.002 272 G CA 1.034 46.229 45.100 0.158 0.000 0.979 272 G HN 2.150 nan 8.290 nan 0.000 0.513 273 G N -2.800 106.028 108.800 0.046 0.000 2.148 273 G HA2 0.055 4.016 3.960 0.001 0.000 0.157 273 G HA3 0.055 4.016 3.960 0.001 0.000 0.157 273 G C -0.017 174.504 174.900 -0.632 0.000 1.012 273 G CA -0.005 44.953 45.100 -0.237 0.000 0.677 273 G HN 1.130 nan 8.290 nan 0.000 0.506 274 F N 0.075 120.038 119.950 0.022 0.000 2.565 274 F HA 0.595 5.123 4.527 0.001 0.000 0.313 274 F C -2.291 173.519 175.800 0.017 0.000 1.091 274 F CA -2.694 55.316 58.000 0.018 0.000 0.915 274 F CB 2.112 41.124 39.000 0.021 0.000 1.208 274 F HN -0.189 nan 8.300 nan 0.000 0.453 275 P HA 0.251 nan 4.420 nan 0.000 0.267 275 P C -1.140 176.220 177.300 0.100 0.000 1.328 275 P CA 0.277 63.425 63.100 0.080 0.000 0.990 275 P CB 0.374 32.090 31.700 0.026 0.000 1.168 276 L N 2.927 124.210 121.223 0.099 0.000 2.506 276 L HA 0.836 5.177 4.340 0.001 0.000 0.257 276 L C -1.572 175.341 176.870 0.072 0.000 0.964 276 L CA -0.689 54.205 54.840 0.091 0.000 0.836 276 L CB 2.035 44.163 42.059 0.115 0.000 1.384 276 L HN 0.360 nan 8.230 nan 0.000 0.410 277 A N 1.833 124.654 122.820 0.001 0.000 2.602 277 A HA 1.035 5.356 4.320 0.001 0.000 0.290 277 A C -0.730 176.608 177.584 -0.409 0.000 1.114 277 A CA -0.060 51.894 52.037 -0.139 0.000 0.683 277 A CB 1.548 20.475 19.000 -0.121 0.000 1.281 277 A HN 1.466 nan 8.150 nan 0.000 0.416 278 G N -1.610 106.543 108.800 -1.079 0.000 2.559 278 G HA2 0.638 4.598 3.960 0.001 0.000 0.291 278 G HA3 0.638 4.598 3.960 0.001 0.000 0.291 278 G C -2.043 172.156 174.900 -1.168 0.000 1.424 278 G CA -0.143 44.223 45.100 -1.223 0.000 0.786 278 G HN 1.431 nan 8.290 nan 0.000 0.485 279 V N 0.118 119.741 119.914 -0.486 0.000 2.623 279 V HA 0.732 4.853 4.120 0.001 0.000 0.304 279 V C -0.418 175.698 176.094 0.036 0.000 1.054 279 V CA -0.598 61.590 62.300 -0.186 0.000 0.882 279 V CB 1.902 33.658 31.823 -0.111 0.000 1.002 279 V HN 0.863 nan 8.190 nan 0.000 0.424 280 T N 3.169 117.791 114.554 0.113 0.000 2.848 280 T HA 0.854 5.205 4.350 0.001 0.000 0.285 280 T C 0.123 174.853 174.700 0.050 0.000 0.995 280 T CA -0.287 61.874 62.100 0.101 0.000 0.970 280 T CB 1.814 70.733 68.868 0.085 0.000 0.976 280 T HN 1.149 nan 8.240 nan 0.000 0.441 281 G N 1.196 110.036 108.800 0.067 0.000 2.600 281 G HA2 0.557 4.518 3.960 0.001 0.000 0.293 281 G HA3 0.557 4.518 3.960 0.001 0.000 0.293 281 G C -1.178 173.814 174.900 0.152 0.000 1.408 281 G CA -1.084 44.076 45.100 0.100 0.000 0.782 281 G HN 0.723 nan 8.290 nan 0.000 0.482 282 R N 0.123 120.735 120.500 0.187 0.000 2.481 282 R HA 0.166 4.507 4.340 0.001 0.000 0.291 282 R C 1.727 178.063 176.300 0.058 0.000 0.934 282 R CA 0.815 56.978 56.100 0.105 0.000 1.116 282 R CB 0.427 30.608 30.300 -0.198 0.000 0.895 282 R HN 0.699 nan 8.270 nan 0.000 0.410 283 A N 4.709 127.580 122.820 0.085 0.000 1.892 283 A HA -0.242 4.079 4.320 0.001 0.000 0.218 283 A C 1.693 179.287 177.584 0.016 0.000 1.188 283 A CA 1.914 53.983 52.037 0.053 0.000 0.631 283 A CB -0.337 18.700 19.000 0.061 0.000 0.822 283 A HN 0.889 nan 8.150 nan 0.000 0.447 284 E N -0.503 119.690 120.200 -0.011 0.000 2.153 284 E HA -0.071 4.280 4.350 0.001 0.000 0.194 284 E C 1.921 178.506 176.600 -0.025 0.000 0.988 284 E CA 1.071 57.457 56.400 -0.023 0.000 0.811 284 E CB -0.369 29.305 29.700 -0.044 0.000 0.746 284 E HN 0.391 nan 8.360 nan 0.000 0.466 285 V N 0.463 120.358 119.914 -0.031 0.000 2.283 285 V HA -0.226 3.895 4.120 0.001 0.000 0.243 285 V C 2.121 178.210 176.094 -0.007 0.000 1.039 285 V CA 1.399 63.684 62.300 -0.025 0.000 1.016 285 V CB -0.372 31.431 31.823 -0.033 0.000 0.650 285 V HN 0.312 nan 8.190 nan 0.000 0.449 286 M N -0.203 119.400 119.600 0.006 0.000 2.108 286 M HA -0.190 4.291 4.480 0.001 0.000 0.261 286 M C 1.792 178.100 176.300 0.013 0.000 1.066 286 M CA 1.645 56.954 55.300 0.015 0.000 1.107 286 M CB -1.270 31.349 32.600 0.031 0.000 1.356 286 M HN 0.326 nan 8.290 nan 0.000 0.406 287 D N 0.342 120.749 120.400 0.011 0.000 2.378 287 D HA 0.063 4.704 4.640 0.001 0.000 0.227 287 D C 1.791 178.092 176.300 0.001 0.000 1.012 287 D CA 0.602 54.608 54.000 0.009 0.000 0.905 287 D CB 0.033 40.838 40.800 0.008 0.000 0.895 287 D HN 0.299 nan 8.370 nan 0.000 0.532 288 A N 0.153 122.971 122.820 -0.004 0.000 2.019 288 A HA -0.069 4.252 4.320 0.001 0.000 0.219 288 A C 1.328 178.907 177.584 -0.007 0.000 1.164 288 A CA 0.459 52.491 52.037 -0.008 0.000 0.644 288 A CB -0.031 18.961 19.000 -0.013 0.000 0.805 288 A HN 0.080 nan 8.150 nan 0.000 0.449 289 V N 0.649 120.560 119.914 -0.005 0.000 2.555 289 V HA 0.436 4.557 4.120 0.001 0.000 0.286 289 V C 0.884 176.977 176.094 -0.002 0.000 1.044 289 V CA -0.437 61.860 62.300 -0.005 0.000 1.026 289 V CB 0.603 32.423 31.823 -0.004 0.000 0.981 289 V HN 0.514 nan 8.190 nan 0.000 0.480 290 A N 7.337 130.154 122.820 -0.005 0.000 2.386 290 A HA 0.558 4.879 4.320 0.001 0.000 0.248 290 A C -2.164 175.419 177.584 -0.002 0.000 1.082 290 A CA -1.208 50.827 52.037 -0.004 0.000 0.789 290 A CB -0.385 18.611 19.000 -0.007 0.000 1.025 290 A HN 0.745 nan 8.150 nan 0.000 0.490 291 P HA 0.248 nan 4.420 nan 0.000 0.264 291 P C 1.017 178.315 177.300 -0.004 0.000 1.183 291 P CA 1.848 64.947 63.100 -0.002 0.000 0.763 291 P CB 0.507 32.202 31.700 -0.008 0.000 0.807 292 G N 2.293 111.093 108.800 -0.000 0.000 2.213 292 G HA2 -0.236 3.725 3.960 0.001 0.000 0.236 292 G HA3 -0.236 3.725 3.960 0.001 0.000 0.236 292 G C 1.188 176.090 174.900 0.003 0.000 0.991 292 G CA 0.156 45.255 45.100 -0.001 0.000 0.629 292 G HN 0.783 nan 8.290 nan 0.000 0.517 293 G N -0.140 108.661 108.800 0.003 0.000 2.650 293 G HA2 0.454 4.414 3.960 0.001 0.000 0.214 293 G HA3 0.454 4.414 3.960 0.001 0.000 0.214 293 G C 0.563 175.466 174.900 0.006 0.000 1.136 293 G CA 0.762 45.862 45.100 0.000 0.000 0.789 293 G HN 0.621 nan 8.290 nan 0.000 0.536 294 L N -0.621 120.614 121.223 0.019 0.000 2.381 294 L HA 0.789 5.130 4.340 0.001 0.000 0.268 294 L C 0.432 177.334 176.870 0.053 0.000 0.997 294 L CA -0.493 54.366 54.840 0.032 0.000 0.818 294 L CB 2.367 44.450 42.059 0.040 0.000 1.310 294 L HN 0.174 nan 8.230 nan 0.000 0.416 295 G N 0.650 109.487 108.800 0.062 0.000 2.435 295 G HA2 0.615 4.576 3.960 0.001 0.000 0.228 295 G HA3 0.615 4.576 3.960 0.001 0.000 0.228 295 G C -0.873 174.083 174.900 0.093 0.000 1.198 295 G CA 0.055 45.208 45.100 0.088 0.000 0.948 295 G HN 1.024 nan 8.290 nan 0.000 0.487 296 G N -1.992 106.865 108.800 0.094 0.000 2.542 296 G HA2 0.477 4.438 3.960 0.001 0.000 0.391 296 G HA3 0.477 4.438 3.960 0.001 0.000 0.391 296 G C 0.446 175.415 174.900 0.115 0.000 1.551 296 G CA 0.654 45.809 45.100 0.091 0.000 0.946 296 G HN 1.213 nan 8.290 nan 0.000 0.662 297 T N 1.462 116.037 114.554 0.035 0.000 2.635 297 T HA -0.206 4.145 4.350 0.001 0.000 0.267 297 T C 1.858 176.682 174.700 0.207 0.000 1.040 297 T CA 2.615 64.723 62.100 0.014 0.000 1.156 297 T CB -0.224 68.486 68.868 -0.264 0.000 0.863 297 T HN 0.538 nan 8.240 nan 0.000 0.430 298 Y N 1.290 121.727 120.300 0.228 0.000 2.523 298 Y HA 0.556 5.107 4.550 0.001 0.000 0.279 298 Y C 1.525 177.586 175.900 0.269 0.000 1.139 298 Y CA -1.124 57.136 58.100 0.266 0.000 1.296 298 Y CB -0.990 37.562 38.460 0.152 0.000 1.045 298 Y HN 0.151 nan 8.280 nan 0.000 0.538 299 A N 0.918 123.963 122.820 0.375 0.000 2.608 299 A HA 0.245 4.566 4.320 0.001 0.000 0.246 299 A C 1.620 179.420 177.584 0.360 0.000 0.998 299 A CA 1.004 53.223 52.037 0.305 0.000 0.796 299 A CB -0.913 18.258 19.000 0.284 0.000 0.895 299 A HN 1.022 nan 8.150 nan 0.000 0.508 300 G N 2.673 111.575 108.800 0.171 0.000 2.371 300 G HA2 -0.303 3.658 3.960 0.001 0.000 0.299 300 G HA3 -0.303 3.658 3.960 0.001 0.000 0.299 300 G C 0.238 175.349 174.900 0.352 0.000 1.014 300 G CA 0.395 45.546 45.100 0.085 0.000 1.097 300 G HN 1.379 nan 8.290 nan 0.000 0.512 301 N N 0.458 119.319 118.700 0.269 0.000 2.357 301 N HA 0.036 4.777 4.740 0.001 0.000 0.257 301 N C -0.321 175.267 175.510 0.131 0.000 1.250 301 N CA -0.410 52.779 53.050 0.232 0.000 0.862 301 N CB 0.877 39.458 38.487 0.157 0.000 1.066 301 N HN 0.080 nan 8.380 nan 0.000 0.468 302 P HA -0.182 nan 4.420 nan 0.000 0.215 302 P C 1.411 178.682 177.300 -0.050 0.000 1.163 302 P CA 1.184 64.188 63.100 -0.160 0.000 0.894 302 P CB 0.184 31.635 31.700 -0.414 0.000 0.791 303 I N -0.444 120.095 120.570 -0.052 0.000 2.179 303 I HA -0.212 3.959 4.170 0.001 0.000 0.242 303 I C 2.366 178.409 176.117 -0.123 0.000 1.088 303 I CA 1.565 62.811 61.300 -0.090 0.000 1.357 303 I CB -1.603 36.359 38.000 -0.063 0.000 1.051 303 I HN -0.128 nan 8.210 nan 0.000 0.409 304 A N -0.746 122.068 122.820 -0.011 0.000 1.933 304 A HA -0.242 4.079 4.320 0.001 0.000 0.218 304 A C 2.493 180.085 177.584 0.012 0.000 1.175 304 A CA 1.952 54.015 52.037 0.044 0.000 0.628 304 A CB -1.362 17.717 19.000 0.131 0.000 0.814 304 A HN 0.539 nan 8.150 nan 0.000 0.444 305 C N -0.856 118.459 119.300 0.026 0.000 2.436 305 C HA -0.082 4.379 4.460 0.001 0.000 0.277 305 C C 2.879 177.865 174.990 -0.006 0.000 1.241 305 C CA 1.249 60.284 59.018 0.028 0.000 1.721 305 C CB -1.318 26.478 27.740 0.093 0.000 2.043 305 C HN 0.676 nan 8.230 nan 0.000 0.472 306 V N 0.800 120.696 119.914 -0.030 0.000 2.490 306 V HA -0.098 4.023 4.120 0.001 0.000 0.250 306 V C 2.440 178.479 176.094 -0.091 0.000 1.061 306 V CA 2.174 64.444 62.300 -0.051 0.000 1.064 306 V CB -1.573 30.212 31.823 -0.063 0.000 0.670 306 V HN 0.445 nan 8.190 nan 0.000 0.461 307 A N 0.943 123.668 122.820 -0.158 0.000 1.877 307 A HA 0.070 4.390 4.320 0.001 0.000 0.216 307 A C 2.539 180.092 177.584 -0.053 0.000 1.186 307 A CA 2.464 54.389 52.037 -0.188 0.000 0.620 307 A CB -1.183 17.586 19.000 -0.384 0.000 0.822 307 A HN 0.953 nan 8.150 nan 0.000 0.443 308 A N -0.283 122.527 122.820 -0.017 0.000 1.902 308 A HA -0.070 4.251 4.320 0.001 0.000 0.217 308 A C 2.174 179.743 177.584 -0.025 0.000 1.181 308 A CA 1.548 53.586 52.037 0.001 0.000 0.623 308 A CB -0.661 18.346 19.000 0.011 0.000 0.818 308 A HN 0.477 nan 8.150 nan 0.000 0.443 309 L N -1.045 120.160 121.223 -0.029 0.000 2.079 309 L HA -0.203 4.138 4.340 0.001 0.000 0.210 309 L C 2.670 179.523 176.870 -0.028 0.000 1.081 309 L CA 1.665 56.488 54.840 -0.028 0.000 0.752 309 L CB -0.390 41.659 42.059 -0.017 0.000 0.896 309 L HN 0.351 nan 8.230 nan 0.000 0.433 310 E N -0.186 119.993 120.200 -0.034 0.000 2.107 310 E HA -0.137 4.214 4.350 0.001 0.000 0.191 310 E C 2.177 178.746 176.600 -0.052 0.000 0.982 310 E CA 0.858 57.233 56.400 -0.042 0.000 0.809 310 E CB -0.160 29.511 29.700 -0.049 0.000 0.756 310 E HN 0.156 nan 8.360 nan 0.000 0.459 311 V N 0.675 120.574 119.914 -0.025 0.000 2.287 311 V HA -0.278 3.843 4.120 0.001 0.000 0.248 311 V C 2.404 178.562 176.094 0.106 0.000 1.053 311 V CA 1.686 64.001 62.300 0.025 0.000 1.027 311 V CB -0.471 31.396 31.823 0.073 0.000 0.646 311 V HN 0.299 nan 8.190 nan 0.000 0.447 312 L N -0.639 120.603 121.223 0.031 0.000 2.046 312 L HA -0.227 4.113 4.340 0.001 0.000 0.208 312 L C 2.599 179.496 176.870 0.046 0.000 1.077 312 L CA 1.826 56.672 54.840 0.009 0.000 0.747 312 L CB -0.616 41.408 42.059 -0.059 0.000 0.896 312 L HN 0.299 nan 8.230 nan 0.000 0.432 313 K N -0.542 119.864 120.400 0.010 0.000 2.097 313 K HA -0.122 4.198 4.320 0.001 0.000 0.206 313 K C 2.023 178.622 176.600 -0.002 0.000 1.049 313 K CA 1.021 57.310 56.287 0.003 0.000 0.933 313 K CB -0.188 32.305 32.500 -0.012 0.000 0.717 313 K HN 0.097 nan 8.250 nan 0.000 0.442 314 V N 0.820 120.708 119.914 -0.044 0.000 2.427 314 V HA -0.216 3.905 4.120 0.001 0.000 0.248 314 V C 1.883 177.922 176.094 -0.092 0.000 1.051 314 V CA 1.589 63.810 62.300 -0.131 0.000 1.048 314 V CB -0.483 31.114 31.823 -0.377 0.000 0.666 314 V HN 0.169 nan 8.190 nan 0.000 0.456 315 F N 0.586 120.470 119.950 -0.111 0.000 2.126 315 F HA -0.204 4.324 4.527 0.001 0.000 0.299 315 F C 2.470 178.232 175.800 -0.064 0.000 1.096 315 F CA 2.164 60.111 58.000 -0.088 0.000 1.255 315 F CB -0.227 38.713 39.000 -0.100 0.000 0.997 315 F HN 0.177 nan 8.300 nan 0.000 0.479 316 E N 0.216 120.488 120.200 0.121 0.000 2.028 316 E HA -0.189 4.162 4.350 0.001 0.000 0.191 316 E C 2.113 178.725 176.600 0.020 0.000 0.988 316 E CA 1.588 58.023 56.400 0.058 0.000 0.799 316 E CB -0.344 29.378 29.700 0.037 0.000 0.755 316 E HN 0.430 nan 8.360 nan 0.000 0.447 317 Q N -0.124 119.679 119.800 0.005 0.000 2.084 317 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 317 Q C 1.519 177.513 176.000 -0.011 0.000 0.978 317 Q CA 1.515 57.317 55.803 -0.002 0.000 0.844 317 Q CB -0.045 28.693 28.738 -0.000 0.000 0.898 317 Q HN 0.380 nan 8.270 nan 0.000 0.426 318 E N 0.499 120.678 120.200 -0.036 0.000 2.437 318 E HA 0.001 4.352 4.350 0.001 0.000 0.189 318 E C -0.353 176.209 176.600 -0.063 0.000 1.054 318 E CA -0.297 56.075 56.400 -0.046 0.000 0.874 318 E CB 0.040 29.707 29.700 -0.055 0.000 1.011 318 E HN 0.235 nan 8.360 nan 0.000 0.474 319 N N 0.920 119.594 118.700 -0.043 0.000 2.714 319 N HA -0.212 4.529 4.740 0.001 0.000 0.252 319 N C 0.194 175.667 175.510 -0.061 0.000 1.014 319 N CA 0.209 53.243 53.050 -0.026 0.000 0.735 319 N CB -1.190 37.286 38.487 -0.017 0.000 0.924 319 N HN 0.271 nan 8.380 nan 0.000 0.540 320 L N -0.566 120.572 121.223 -0.142 0.000 2.291 320 L HA -0.095 4.246 4.340 0.001 0.000 0.214 320 L C 2.139 178.977 176.870 -0.053 0.000 1.120 320 L CA 0.692 55.376 54.840 -0.260 0.000 0.799 320 L CB -0.269 41.275 42.059 -0.858 0.000 0.925 320 L HN 0.403 nan 8.230 nan 0.000 0.446 321 L N -0.509 120.782 121.223 0.114 0.000 2.027 321 L HA -0.208 4.133 4.340 0.001 0.000 0.206 321 L C 2.712 179.608 176.870 0.043 0.000 1.074 321 L CA 1.026 55.944 54.840 0.130 0.000 0.745 321 L CB -0.415 41.714 42.059 0.117 0.000 0.898 321 L HN 0.271 nan 8.230 nan 0.000 0.433 322 Q N 0.855 120.667 119.800 0.021 0.000 2.084 322 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 322 Q C 2.065 178.060 176.000 -0.008 0.000 0.978 322 Q CA 1.728 57.534 55.803 0.005 0.000 0.844 322 Q CB -0.042 28.696 28.738 0.001 0.000 0.898 322 Q HN 0.290 nan 8.270 nan 0.000 0.426 323 K N -0.389 119.996 120.400 -0.025 0.000 2.097 323 K HA -0.075 4.246 4.320 0.001 0.000 0.206 323 K C 2.029 178.608 176.600 -0.035 0.000 1.049 323 K CA 1.017 57.281 56.287 -0.038 0.000 0.933 323 K CB -0.251 32.209 32.500 -0.067 0.000 0.717 323 K HN 0.283 nan 8.250 nan 0.000 0.442 324 A N 2.172 124.975 122.820 -0.027 0.000 1.877 324 A HA -0.202 4.119 4.320 0.001 0.000 0.216 324 A C 1.869 179.445 177.584 -0.013 0.000 1.186 324 A CA 1.612 53.638 52.037 -0.018 0.000 0.620 324 A CB -0.451 18.559 19.000 0.017 0.000 0.822 324 A HN 0.234 nan 8.150 nan 0.000 0.443 325 N N 0.473 119.171 118.700 -0.004 0.000 2.142 325 N HA -0.126 4.614 4.740 0.001 0.000 0.186 325 N C 1.130 176.638 175.510 -0.004 0.000 1.023 325 N CA 1.591 54.639 53.050 -0.002 0.000 0.852 325 N CB -0.441 38.047 38.487 0.002 0.000 0.998 325 N HN 0.458 nan 8.380 nan 0.000 0.424 326 D N 0.911 121.307 120.400 -0.007 0.000 2.117 326 D HA -0.109 4.532 4.640 0.001 0.000 0.198 326 D C 2.088 178.384 176.300 -0.006 0.000 0.982 326 D CA 0.338 54.335 54.000 -0.005 0.000 0.828 326 D CB -0.399 40.397 40.800 -0.007 0.000 0.967 326 D HN 0.140 nan 8.370 nan 0.000 0.464 327 L N 1.040 122.254 121.223 -0.016 0.000 2.079 327 L HA -0.022 4.319 4.340 0.001 0.000 0.210 327 L C 2.115 178.977 176.870 -0.013 0.000 1.081 327 L CA 2.062 56.889 54.840 -0.021 0.000 0.752 327 L CB -0.832 41.199 42.059 -0.046 0.000 0.896 327 L HN 0.041 nan 8.230 nan 0.000 0.433 328 G N -1.460 107.334 108.800 -0.010 0.000 2.402 328 G HA2 -0.316 3.644 3.960 0.001 0.000 0.216 328 G HA3 -0.316 3.644 3.960 0.001 0.000 0.216 328 G C 1.490 176.396 174.900 0.011 0.000 1.162 328 G CA 0.767 45.868 45.100 0.001 0.000 0.777 328 G HN 0.455 nan 8.290 nan 0.000 0.539 329 Q N 0.714 120.519 119.800 0.009 0.000 2.050 329 Q HA -0.012 4.329 4.340 0.001 0.000 0.202 329 Q C 2.505 178.515 176.000 0.016 0.000 0.980 329 Q CA 1.656 57.466 55.803 0.013 0.000 0.840 329 Q CB -0.244 28.500 28.738 0.010 0.000 0.898 329 Q HN 0.481 nan 8.270 nan 0.000 0.424 330 K N -0.321 120.088 120.400 0.015 0.000 2.103 330 K HA -0.122 4.199 4.320 0.001 0.000 0.207 330 K C 2.125 178.744 176.600 0.032 0.000 1.048 330 K CA 1.376 57.676 56.287 0.021 0.000 0.930 330 K CB -0.224 32.288 32.500 0.021 0.000 0.716 330 K HN 0.233 nan 8.250 nan 0.000 0.444 331 L N 1.086 122.329 121.223 0.033 0.000 2.056 331 L HA -0.174 4.167 4.340 0.001 0.000 0.207 331 L C 2.338 179.235 176.870 0.044 0.000 1.078 331 L CA 1.335 56.207 54.840 0.052 0.000 0.749 331 L CB -0.319 41.769 42.059 0.048 0.000 0.901 331 L HN 0.123 nan 8.230 nan 0.000 0.433 332 K N -0.174 120.245 120.400 0.033 0.000 2.097 332 K HA -0.157 4.164 4.320 0.001 0.000 0.205 332 K C 1.704 178.316 176.600 0.021 0.000 1.050 332 K CA 1.327 57.630 56.287 0.027 0.000 0.938 332 K CB -0.178 32.338 32.500 0.026 0.000 0.718 332 K HN 0.279 nan 8.250 nan 0.000 0.442 333 D N 0.304 120.717 120.400 0.021 0.000 2.097 333 D HA -0.124 4.517 4.640 0.001 0.000 0.195 333 D C 1.992 178.302 176.300 0.016 0.000 0.989 333 D CA 1.444 55.454 54.000 0.017 0.000 0.827 333 D CB -0.499 40.311 40.800 0.017 0.000 0.966 333 D HN 0.340 nan 8.370 nan 0.000 0.456 334 G N 0.723 109.537 108.800 0.023 0.000 2.418 334 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 334 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 334 G C 1.836 176.744 174.900 0.012 0.000 1.158 334 G CA 0.294 45.408 45.100 0.023 0.000 0.771 334 G HN 0.242 nan 8.290 nan 0.000 0.545 335 L N -0.218 121.012 121.223 0.012 0.000 2.093 335 L HA 0.052 4.393 4.340 0.001 0.000 0.208 335 L C 2.836 179.684 176.870 -0.037 0.000 1.085 335 L CA 0.419 55.250 54.840 -0.015 0.000 0.755 335 L CB -0.296 41.763 42.059 0.000 0.000 0.904 335 L HN 0.169 nan 8.230 nan 0.000 0.435 336 L N -0.644 120.571 121.223 -0.014 0.000 2.141 336 L HA -0.163 4.178 4.340 0.001 0.000 0.209 336 L C 2.825 179.686 176.870 -0.015 0.000 1.094 336 L CA 0.938 55.770 54.840 -0.013 0.000 0.763 336 L CB -0.595 41.466 42.059 0.002 0.000 0.908 336 L HN 0.237 nan 8.230 nan 0.000 0.437 337 A N 0.473 123.289 122.820 -0.008 0.000 1.877 337 A HA -0.181 4.140 4.320 0.001 0.000 0.216 337 A C 2.182 179.763 177.584 -0.005 0.000 1.186 337 A CA 1.477 53.512 52.037 -0.003 0.000 0.620 337 A CB -0.647 18.356 19.000 0.006 0.000 0.822 337 A HN 0.333 nan 8.150 nan 0.000 0.443 338 I N -0.038 120.522 120.570 -0.016 0.000 2.264 338 I HA -0.310 3.861 4.170 0.001 0.000 0.248 338 I C 2.921 179.024 176.117 -0.023 0.000 1.111 338 I CA 1.063 62.354 61.300 -0.016 0.000 1.382 338 I CB -0.357 37.576 38.000 -0.113 0.000 1.060 338 I HN 0.364 nan 8.210 nan 0.000 0.418 339 A N 0.460 123.229 122.820 -0.085 0.000 1.978 339 A HA -0.233 4.088 4.320 0.001 0.000 0.220 339 A C 2.175 179.742 177.584 -0.028 0.000 1.170 339 A CA 1.652 53.642 52.037 -0.079 0.000 0.636 339 A CB -0.582 18.380 19.000 -0.063 0.000 0.810 339 A HN 0.470 nan 8.150 nan 0.000 0.448 340 E N -0.225 119.962 120.200 -0.023 0.000 2.160 340 E HA -0.194 4.157 4.350 0.001 0.000 0.195 340 E C 1.507 178.069 176.600 -0.063 0.000 0.991 340 E CA 1.399 57.782 56.400 -0.028 0.000 0.810 340 E CB -0.110 29.577 29.700 -0.020 0.000 0.742 340 E HN 0.647 nan 8.360 nan 0.000 0.466 341 K N -0.281 120.062 120.400 -0.096 0.000 2.374 341 K HA 0.099 4.420 4.320 0.001 0.000 0.196 341 K C 0.003 176.240 176.600 -0.605 0.000 1.023 341 K CA 0.254 56.367 56.287 -0.291 0.000 1.103 341 K CB 0.547 32.866 32.500 -0.302 0.000 0.848 341 K HN 0.117 nan 8.250 nan 0.000 0.528 342 H N 0.014 119.045 119.070 -0.065 0.000 3.108 342 H HA 0.132 4.689 4.556 0.001 0.000 0.301 342 H C -2.405 172.897 175.328 -0.042 0.000 1.139 342 H CA -1.835 54.183 56.048 -0.051 0.000 1.552 342 H CB 1.774 31.459 29.762 -0.128 0.000 1.663 342 H HN -0.125 nan 8.280 nan 0.000 0.517 343 P HA -0.125 nan 4.420 nan 0.000 0.222 343 P C 1.117 178.502 177.300 0.141 0.000 1.147 343 P CA 0.964 64.118 63.100 0.089 0.000 0.790 343 P CB 0.547 32.291 31.700 0.073 0.000 0.780 344 E N -0.349 119.949 120.200 0.164 0.000 2.209 344 E HA -0.097 4.254 4.350 0.001 0.000 0.196 344 E C 0.630 177.316 176.600 0.143 0.000 0.993 344 E CA 0.571 57.086 56.400 0.193 0.000 0.819 344 E CB -0.702 29.138 29.700 0.233 0.000 0.745 344 E HN 0.331 nan 8.360 nan 0.000 0.477 345 I N 1.001 121.605 120.570 0.057 0.000 2.329 345 I HA 0.061 4.232 4.170 0.001 0.000 0.295 345 I C 1.314 177.476 176.117 0.075 0.000 1.109 345 I CA -0.101 61.184 61.300 -0.025 0.000 1.297 345 I CB 0.988 38.885 38.000 -0.172 0.000 1.433 345 I HN 0.059 nan 8.210 nan 0.000 0.509 346 G N 4.078 112.952 108.800 0.123 0.000 3.042 346 G HA2 0.021 3.982 3.960 0.001 0.000 0.212 346 G HA3 0.021 3.982 3.960 0.001 0.000 0.212 346 G C -0.034 175.031 174.900 0.275 0.000 1.166 346 G CA 0.213 45.556 45.100 0.405 0.000 0.767 346 G HN 0.598 nan 8.290 nan 0.000 0.546 347 D N -1.188 119.263 120.400 0.086 0.000 2.745 347 D HA 0.397 5.038 4.640 0.001 0.000 0.221 347 D C -1.392 174.917 176.300 0.014 0.000 1.237 347 D CA -0.341 53.702 54.000 0.071 0.000 0.781 347 D CB 2.018 42.863 40.800 0.074 0.000 1.575 347 D HN -0.113 nan 8.370 nan 0.000 0.482 348 V N 3.780 123.711 119.914 0.029 0.000 2.525 348 V HA 0.754 4.875 4.120 0.001 0.000 0.299 348 V C -0.151 175.963 176.094 0.034 0.000 1.034 348 V CA -0.593 61.716 62.300 0.016 0.000 0.863 348 V CB 1.533 33.363 31.823 0.012 0.000 0.999 348 V HN 0.700 nan 8.190 nan 0.000 0.423 349 R N 2.930 123.452 120.500 0.037 0.000 2.766 349 R HA 0.951 5.292 4.340 0.001 0.000 0.270 349 R C -0.340 176.001 176.300 0.069 0.000 1.035 349 R CA -0.590 55.542 56.100 0.053 0.000 0.911 349 R CB 2.215 32.552 30.300 0.063 0.000 1.243 349 R HN 1.353 nan 8.270 nan 0.000 0.460 350 G N 0.583 109.419 108.800 0.061 0.000 2.351 350 G HA2 0.172 4.133 3.960 0.001 0.000 0.472 350 G HA3 0.172 4.133 3.960 0.001 0.000 0.472 350 G C -1.410 173.500 174.900 0.016 0.000 1.570 350 G CA -1.020 44.109 45.100 0.048 0.000 0.921 350 G HN 0.409 nan 8.290 nan 0.000 0.674 351 L N 2.034 123.247 121.223 -0.016 0.000 2.357 351 L HA 0.644 4.984 4.340 0.001 0.000 0.273 351 L C 1.741 178.594 176.870 -0.029 0.000 1.080 351 L CA 0.519 55.349 54.840 -0.017 0.000 0.803 351 L CB 1.053 43.096 42.059 -0.025 0.000 1.174 351 L HN 1.823 nan 8.230 nan 0.000 0.443 352 G N 2.342 111.133 108.800 -0.016 0.000 2.652 352 G HA2 -0.389 3.572 3.960 0.001 0.000 0.318 352 G HA3 -0.389 3.572 3.960 0.001 0.000 0.318 352 G C 0.646 175.536 174.900 -0.016 0.000 1.295 352 G CA 0.476 45.566 45.100 -0.017 0.000 0.999 352 G HN 0.964 nan 8.290 nan 0.000 0.548 353 A N -0.730 122.075 122.820 -0.024 0.000 2.370 353 A HA 0.623 4.944 4.320 0.001 0.000 0.238 353 A C 1.421 179.001 177.584 -0.006 0.000 1.289 353 A CA 1.110 53.133 52.037 -0.023 0.000 0.885 353 A CB -0.129 18.847 19.000 -0.040 0.000 0.961 353 A HN 0.779 nan 8.150 nan 0.000 0.499 354 M N 1.977 121.555 119.600 -0.035 0.000 3.654 354 M HA 0.266 4.746 4.480 0.001 0.000 0.212 354 M C -1.108 175.279 176.300 0.144 0.000 1.354 354 M CA -0.129 55.121 55.300 -0.084 0.000 1.564 354 M CB -0.434 31.937 32.600 -0.382 0.000 1.056 354 M HN 0.107 nan 8.290 nan 0.000 0.608 355 I N 1.638 122.357 120.570 0.249 0.000 2.472 355 I HA 0.678 4.849 4.170 0.001 0.000 0.290 355 I C 0.250 176.491 176.117 0.208 0.000 1.016 355 I CA -0.542 60.886 61.300 0.213 0.000 1.348 355 I CB 0.681 38.737 38.000 0.094 0.000 1.417 355 I HN 0.486 nan 8.210 nan 0.000 0.521 356 A N 6.708 129.588 122.820 0.099 0.000 2.606 356 A HA 0.878 5.199 4.320 0.001 0.000 0.293 356 A C -0.879 176.668 177.584 -0.063 0.000 1.082 356 A CA -0.584 51.399 52.037 -0.090 0.000 0.685 356 A CB 2.114 20.959 19.000 -0.260 0.000 1.284 356 A HN 0.697 nan 8.150 nan 0.000 0.408 357 I N -1.915 118.599 120.570 -0.093 0.000 2.785 357 I HA 0.855 5.025 4.170 0.001 0.000 0.302 357 I C -0.618 175.423 176.117 -0.127 0.000 1.069 357 I CA -0.612 60.643 61.300 -0.075 0.000 1.045 357 I CB 2.232 40.209 38.000 -0.038 0.000 1.236 357 I HN 0.752 nan 8.210 nan 0.000 0.429 358 E N 5.200 125.294 120.200 -0.176 0.000 2.199 358 E HA 0.562 4.913 4.350 0.001 0.000 0.265 358 E C -1.695 174.611 176.600 -0.490 0.000 0.882 358 E CA -0.771 55.439 56.400 -0.317 0.000 0.759 358 E CB 1.932 31.433 29.700 -0.332 0.000 1.148 358 E HN 0.680 nan 8.360 nan 0.000 0.412 359 L N 4.951 125.928 121.223 -0.410 0.000 2.312 359 L HA 0.518 4.859 4.340 0.001 0.000 0.281 359 L C -0.598 176.006 176.870 -0.443 0.000 1.070 359 L CA -0.568 54.099 54.840 -0.289 0.000 0.805 359 L CB 0.605 42.647 42.059 -0.027 0.000 1.174 359 L HN 0.563 nan 8.230 nan 0.000 0.434 360 F N 0.019 120.044 119.950 0.125 0.000 2.565 360 F HA 0.317 4.845 4.527 0.001 0.000 0.313 360 F C 0.251 176.122 175.800 0.119 0.000 1.091 360 F CA -1.004 57.073 58.000 0.128 0.000 0.915 360 F CB 1.925 41.031 39.000 0.177 0.000 1.208 360 F HN 0.432 nan 8.300 nan 0.000 0.453 361 E N 1.366 121.750 120.200 0.306 0.000 2.351 361 E HA 0.042 4.393 4.350 0.001 0.000 0.266 361 E C -0.862 175.845 176.600 0.179 0.000 1.031 361 E CA 0.304 56.818 56.400 0.190 0.000 0.911 361 E CB 0.186 29.966 29.700 0.133 0.000 0.986 361 E HN 0.571 nan 8.360 nan 0.000 0.446 362 D N 2.551 123.042 120.400 0.151 0.000 2.701 362 D HA -0.201 4.440 4.640 0.001 0.000 0.235 362 D C 0.799 177.184 176.300 0.142 0.000 1.155 362 D CA 1.063 55.135 54.000 0.120 0.000 0.649 362 D CB -1.223 39.624 40.800 0.078 0.000 1.050 362 D HN 0.906 nan 8.370 nan 0.000 0.425 363 G N 0.429 109.367 108.800 0.230 0.000 2.244 363 G HA2 -0.375 3.586 3.960 0.001 0.000 0.274 363 G HA3 -0.375 3.586 3.960 0.001 0.000 0.274 363 G C 0.015 175.045 174.900 0.216 0.000 1.002 363 G CA 0.366 45.646 45.100 0.300 0.000 0.740 363 G HN 0.613 nan 8.290 nan 0.000 0.516 364 D N -0.315 120.183 120.400 0.164 0.000 2.402 364 D HA 0.375 5.015 4.640 0.001 0.000 0.235 364 D C 1.480 177.705 176.300 -0.125 0.000 1.226 364 D CA -0.725 53.284 54.000 0.015 0.000 0.918 364 D CB 0.079 40.895 40.800 0.027 0.000 1.043 364 D HN 0.283 nan 8.370 nan 0.000 0.506 365 H N 2.357 121.053 119.070 -0.624 0.000 2.550 365 H HA -0.143 4.414 4.556 0.001 0.000 0.292 365 H C 0.835 175.836 175.328 -0.545 0.000 1.072 365 H CA 1.404 56.758 56.048 -1.157 0.000 1.217 365 H CB -0.353 28.976 29.762 -0.723 0.000 1.355 365 H HN 0.606 nan 8.280 nan 0.000 0.586 366 N N -0.582 118.033 118.700 -0.142 0.000 2.187 366 N HA 0.053 4.794 4.740 0.001 0.000 0.212 366 N C -0.189 175.302 175.510 -0.033 0.000 1.152 366 N CA -0.184 52.832 53.050 -0.057 0.000 0.872 366 N CB 0.719 39.180 38.487 -0.043 0.000 1.025 366 N HN -0.040 nan 8.380 nan 0.000 0.514 367 K N 1.317 121.740 120.400 0.037 0.000 2.533 367 K HA 0.311 4.632 4.320 0.001 0.000 0.207 367 K C -2.762 173.988 176.600 0.249 0.000 1.052 367 K CA -1.865 54.479 56.287 0.095 0.000 1.030 367 K CB 1.363 33.916 32.500 0.089 0.000 1.522 367 K HN 0.047 nan 8.250 nan 0.000 0.543 368 P HA -0.094 nan 4.420 nan 0.000 0.263 368 P C -0.626 176.780 177.300 0.178 0.000 1.195 368 P CA 0.114 63.379 63.100 0.275 0.000 0.762 368 P CB 0.459 32.261 31.700 0.170 0.000 0.799 369 D N 3.235 123.724 120.400 0.150 0.000 2.524 369 D HA 0.246 4.887 4.640 0.001 0.000 0.222 369 D C 1.078 177.423 176.300 0.075 0.000 1.142 369 D CA -0.283 53.779 54.000 0.104 0.000 0.973 369 D CB 0.231 41.093 40.800 0.103 0.000 1.025 369 D HN 0.220 nan 8.370 nan 0.000 0.519 370 A N 3.768 126.644 122.820 0.094 0.000 1.968 370 A HA -0.111 4.210 4.320 0.001 0.000 0.217 370 A C 2.019 179.621 177.584 0.031 0.000 1.169 370 A CA 0.933 53.027 52.037 0.094 0.000 0.638 370 A CB -0.008 19.084 19.000 0.153 0.000 0.812 370 A HN 0.417 nan 8.150 nan 0.000 0.446 371 K N -0.794 119.617 120.400 0.018 0.000 2.057 371 K HA -0.078 4.243 4.320 0.001 0.000 0.206 371 K C 1.870 178.452 176.600 -0.029 0.000 1.050 371 K CA 1.264 57.544 56.287 -0.011 0.000 0.935 371 K CB -0.322 32.175 32.500 -0.005 0.000 0.715 371 K HN 0.376 nan 8.250 nan 0.000 0.439 372 L N 1.417 122.629 121.223 -0.018 0.000 2.056 372 L HA -0.141 4.200 4.340 0.001 0.000 0.207 372 L C 1.975 178.783 176.870 -0.104 0.000 1.078 372 L CA 1.936 56.744 54.840 -0.054 0.000 0.749 372 L CB -0.797 41.260 42.059 -0.004 0.000 0.901 372 L HN 0.106 nan 8.230 nan 0.000 0.433 373 T N -0.015 114.503 114.554 -0.060 0.000 2.684 373 T HA -0.191 4.160 4.350 0.001 0.000 0.267 373 T C 1.896 176.543 174.700 -0.088 0.000 1.036 373 T CA 1.520 63.576 62.100 -0.072 0.000 1.148 373 T CB -0.624 68.229 68.868 -0.025 0.000 0.863 373 T HN 0.511 nan 8.240 nan 0.000 0.436 374 A N 1.106 123.885 122.820 -0.067 0.000 1.933 374 A HA -0.110 4.211 4.320 0.001 0.000 0.218 374 A C 2.226 179.755 177.584 -0.091 0.000 1.175 374 A CA 1.737 53.728 52.037 -0.076 0.000 0.628 374 A CB -0.542 18.414 19.000 -0.072 0.000 0.814 374 A HN 0.604 nan 8.150 nan 0.000 0.444 375 E N -0.258 119.880 120.200 -0.103 0.000 2.072 375 E HA -0.148 4.203 4.350 0.001 0.000 0.191 375 E C 1.790 178.293 176.600 -0.162 0.000 0.985 375 E CA 1.063 57.393 56.400 -0.116 0.000 0.801 375 E CB -0.103 29.529 29.700 -0.113 0.000 0.750 375 E HN 0.496 nan 8.360 nan 0.000 0.452 376 I N 1.028 121.457 120.570 -0.235 0.000 2.226 376 I HA -0.221 3.950 4.170 0.001 0.000 0.245 376 I C 2.512 178.520 176.117 -0.180 0.000 1.100 376 I CA 0.781 61.892 61.300 -0.314 0.000 1.374 376 I CB -1.132 36.577 38.000 -0.485 0.000 1.057 376 I HN 0.086 nan 8.210 nan 0.000 0.413 377 V N 1.463 121.306 119.914 -0.119 0.000 2.287 377 V HA -0.286 3.835 4.120 0.001 0.000 0.248 377 V C 2.840 178.929 176.094 -0.008 0.000 1.053 377 V CA 1.975 64.249 62.300 -0.044 0.000 1.027 377 V CB -1.141 30.663 31.823 -0.032 0.000 0.646 377 V HN 0.468 nan 8.190 nan 0.000 0.447 378 A N -0.211 122.587 122.820 -0.037 0.000 1.873 378 A HA -0.210 4.111 4.320 0.001 0.000 0.215 378 A C 2.365 179.934 177.584 -0.025 0.000 1.186 378 A CA 1.758 53.786 52.037 -0.015 0.000 0.616 378 A CB -0.507 18.472 19.000 -0.035 0.000 0.823 378 A HN 0.497 nan 8.150 nan 0.000 0.442 379 R N -0.524 119.937 120.500 -0.066 0.000 2.096 379 R HA -0.088 4.253 4.340 0.001 0.000 0.235 379 R C 2.416 178.673 176.300 -0.071 0.000 1.127 379 R CA 1.143 57.198 56.100 -0.074 0.000 0.968 379 R CB -0.423 29.809 30.300 -0.113 0.000 0.861 379 R HN 0.530 nan 8.270 nan 0.000 0.440 380 A N 1.237 124.009 122.820 -0.079 0.000 1.898 380 A HA -0.174 4.147 4.320 0.001 0.000 0.216 380 A C 2.124 179.677 177.584 -0.052 0.000 1.181 380 A CA 1.223 53.210 52.037 -0.084 0.000 0.620 380 A CB -0.476 18.466 19.000 -0.097 0.000 0.819 380 A HN 0.240 nan 8.150 nan 0.000 0.442 381 R N -0.222 120.273 120.500 -0.008 0.000 2.091 381 R HA -0.189 4.152 4.340 0.001 0.000 0.238 381 R C 1.089 177.421 176.300 0.053 0.000 1.136 381 R CA 1.954 58.071 56.100 0.028 0.000 0.959 381 R CB -0.462 29.891 30.300 0.087 0.000 0.856 381 R HN 0.385 nan 8.270 nan 0.000 0.437 382 D N 0.508 120.918 120.400 0.017 0.000 2.218 382 D HA -0.104 4.536 4.640 0.001 0.000 0.204 382 D C 0.977 177.255 176.300 -0.037 0.000 0.976 382 D CA 1.222 55.222 54.000 -0.001 0.000 0.853 382 D CB 0.067 40.859 40.800 -0.013 0.000 0.939 382 D HN 0.307 nan 8.370 nan 0.000 0.481 383 K N -0.674 119.693 120.400 -0.054 0.000 2.410 383 K HA 0.251 4.572 4.320 0.001 0.000 0.200 383 K C 0.863 177.396 176.600 -0.113 0.000 1.023 383 K CA 0.255 56.493 56.287 -0.083 0.000 1.149 383 K CB 0.896 33.344 32.500 -0.086 0.000 0.859 383 K HN 0.071 nan 8.250 nan 0.000 0.514 384 G N 1.728 110.470 108.800 -0.097 0.000 2.136 384 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 384 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 384 G C -0.445 174.431 174.900 -0.040 0.000 0.989 384 G CA -0.056 44.963 45.100 -0.136 0.000 0.682 384 G HN 0.229 nan 8.290 nan 0.000 0.522 385 L N 1.357 122.544 121.223 -0.060 0.000 2.333 385 L HA 0.755 5.096 4.340 0.001 0.000 0.280 385 L C -0.153 176.644 176.870 -0.122 0.000 1.004 385 L CA -1.319 53.441 54.840 -0.132 0.000 0.820 385 L CB 1.020 42.929 42.059 -0.249 0.000 1.247 385 L HN 0.053 nan 8.230 nan 0.000 0.416 386 I N 6.720 127.211 120.570 -0.132 0.000 2.304 386 I HA 0.360 4.531 4.170 0.001 0.000 0.291 386 I C -0.171 175.924 176.117 -0.038 0.000 1.018 386 I CA -0.160 60.996 61.300 -0.242 0.000 1.260 386 I CB 0.816 38.641 38.000 -0.292 0.000 1.390 386 I HN 0.591 nan 8.210 nan 0.000 0.475 387 L N 6.445 127.692 121.223 0.039 0.000 2.309 387 L HA 0.648 4.988 4.340 0.001 0.000 0.261 387 L C -0.585 176.373 176.870 0.147 0.000 1.021 387 L CA -0.836 54.066 54.840 0.103 0.000 0.823 387 L CB 2.800 44.889 42.059 0.050 0.000 1.366 387 L HN 0.310 nan 8.230 nan 0.000 0.423 388 L N 0.400 121.654 121.223 0.050 0.000 2.370 388 L HA 0.603 4.944 4.340 0.001 0.000 0.266 388 L C -0.320 176.504 176.870 -0.076 0.000 1.002 388 L CA -0.385 54.450 54.840 -0.008 0.000 0.818 388 L CB 2.365 44.407 42.059 -0.028 0.000 1.325 388 L HN 0.762 nan 8.230 nan 0.000 0.418 389 S N 0.282 115.932 115.700 -0.084 0.000 2.759 389 S HA 0.895 5.366 4.470 0.001 0.000 0.310 389 S C -0.380 174.152 174.600 -0.112 0.000 1.123 389 S CA -0.549 57.589 58.200 -0.103 0.000 0.959 389 S CB 2.209 65.377 63.200 -0.054 0.000 1.172 389 S HN 0.940 nan 8.310 nan 0.000 0.539 390 C N -2.471 116.755 119.300 -0.123 0.000 3.253 390 C HA 0.961 5.421 4.460 0.001 0.000 0.361 390 C C 0.113 175.015 174.990 -0.147 0.000 1.498 390 C CA -0.113 58.831 59.018 -0.124 0.000 1.163 390 C CB 0.213 27.846 27.740 -0.178 0.000 1.687 390 C HN 2.652 nan 8.230 nan 0.000 0.430 391 G N 0.907 109.604 108.800 -0.173 0.000 2.911 391 G HA2 0.208 4.169 3.960 0.001 0.000 0.686 391 G HA3 0.208 4.169 3.960 0.001 0.000 0.686 391 G C -1.770 172.877 174.900 -0.422 0.000 1.136 391 G CA 0.009 44.986 45.100 -0.205 0.000 0.764 391 G HN 0.810 nan 8.290 nan 0.000 0.626 392 P HA -0.155 nan 4.420 nan 0.000 0.218 392 P C 0.819 177.469 177.300 -1.082 0.000 1.146 392 P CA 1.625 64.269 63.100 -0.761 0.000 0.813 392 P CB -0.036 31.198 31.700 -0.777 0.000 0.778 393 Y N -2.955 117.056 120.300 -0.483 0.000 2.555 393 Y HA 0.210 4.761 4.550 0.001 0.000 0.259 393 Y C 0.338 176.106 175.900 -0.220 0.000 1.179 393 Y CA -0.829 57.058 58.100 -0.354 0.000 1.230 393 Y CB -0.515 37.892 38.460 -0.090 0.000 1.146 393 Y HN -0.204 nan 8.280 nan 0.000 0.526 394 Y N 0.169 120.493 120.300 0.041 0.000 4.079 394 Y HA -0.334 4.217 4.550 0.002 0.000 0.223 394 Y C 0.617 176.514 175.900 -0.004 0.000 1.155 394 Y CA 0.592 58.690 58.100 -0.003 0.000 1.805 394 Y CB -2.287 36.168 38.460 -0.008 0.000 1.571 394 Y HN 0.482 nan 8.280 nan 0.000 0.654 395 N N -0.826 117.917 118.700 0.073 0.000 2.338 395 N HA 0.314 5.055 4.740 0.001 0.000 0.251 395 N C -0.760 174.707 175.510 -0.073 0.000 1.199 395 N CA 0.083 53.145 53.050 0.020 0.000 0.879 395 N CB 0.509 39.020 38.487 0.039 0.000 1.159 395 N HN 0.163 nan 8.380 nan 0.000 0.514 396 V N 1.331 121.190 119.914 -0.091 0.000 2.487 396 V HA 0.442 4.563 4.120 0.001 0.000 0.298 396 V C -0.205 175.781 176.094 -0.180 0.000 1.028 396 V CA -0.768 61.433 62.300 -0.164 0.000 0.860 396 V CB 2.229 33.917 31.823 -0.225 0.000 0.991 396 V HN 0.147 nan 8.190 nan 0.000 0.427 397 L N 6.175 127.294 121.223 -0.174 0.000 2.307 397 L HA 0.688 5.029 4.340 0.001 0.000 0.284 397 L C 0.176 176.885 176.870 -0.267 0.000 1.023 397 L CA -0.551 54.193 54.840 -0.159 0.000 0.810 397 L CB 1.478 43.501 42.059 -0.059 0.000 1.231 397 L HN 0.717 nan 8.230 nan 0.000 0.423 398 R N 3.492 123.782 120.500 -0.351 0.000 2.778 398 R HA 0.761 5.101 4.340 0.001 0.000 0.277 398 R C -1.091 175.081 176.300 -0.213 0.000 0.977 398 R CA -0.841 54.924 56.100 -0.558 0.000 0.950 398 R CB 1.891 31.425 30.300 -1.276 0.000 1.165 398 R HN 0.433 nan 8.270 nan 0.000 0.474 399 I N 3.077 123.594 120.570 -0.089 0.000 2.362 399 I HA 0.213 4.384 4.170 0.001 0.000 0.289 399 I C 0.026 176.143 176.117 0.001 0.000 0.994 399 I CA -0.656 60.642 61.300 -0.003 0.000 1.158 399 I CB 1.594 39.595 38.000 0.001 0.000 1.315 399 I HN 0.555 nan 8.210 nan 0.000 0.451 400 L N 7.303 128.500 121.223 -0.044 0.000 3.288 400 L HA 0.281 4.622 4.340 0.001 0.000 0.293 400 L C 0.162 176.957 176.870 -0.125 0.000 1.294 400 L CA -0.227 54.599 54.840 -0.023 0.000 1.006 400 L CB 1.138 43.226 42.059 0.048 0.000 1.407 400 L HN 0.379 nan 8.230 nan 0.000 0.592 401 V N 1.942 121.666 119.914 -0.317 0.000 2.788 401 V HA 0.102 4.223 4.120 0.001 0.000 0.307 401 V C -1.710 174.255 176.094 -0.215 0.000 1.069 401 V CA -0.916 61.159 62.300 -0.375 0.000 1.173 401 V CB 1.034 32.310 31.823 -0.911 0.000 0.925 401 V HN 0.105 nan 8.190 nan 0.000 0.492 402 P HA 0.027 nan 4.420 nan 0.000 0.265 402 P C 0.744 177.977 177.300 -0.111 0.000 1.187 402 P CA 0.370 63.411 63.100 -0.098 0.000 0.766 402 P CB 0.344 32.007 31.700 -0.060 0.000 0.820 403 L N 1.657 122.815 121.223 -0.109 0.000 2.275 403 L HA -0.100 4.241 4.340 0.001 0.000 0.215 403 L C 1.830 178.631 176.870 -0.116 0.000 1.119 403 L CA 1.554 56.319 54.840 -0.125 0.000 0.790 403 L CB -1.169 40.789 42.059 -0.168 0.000 0.919 403 L HN 0.461 nan 8.230 nan 0.000 0.443 404 T N -2.077 112.421 114.554 -0.094 0.000 3.284 404 T HA 0.094 4.445 4.350 0.001 0.000 0.252 404 T C 0.789 175.469 174.700 -0.034 0.000 1.144 404 T CA -0.275 61.792 62.100 -0.055 0.000 1.021 404 T CB -0.607 68.258 68.868 -0.006 0.000 0.984 404 T HN 0.172 nan 8.240 nan 0.000 0.545 405 I N 1.786 122.329 120.570 -0.043 0.000 2.932 405 I HA 0.025 4.196 4.170 0.001 0.000 0.295 405 I C 0.261 176.375 176.117 -0.004 0.000 1.227 405 I CA -0.098 61.190 61.300 -0.020 0.000 1.429 405 I CB 0.634 38.609 38.000 -0.041 0.000 1.339 405 I HN 0.302 nan 8.210 nan 0.000 0.589 406 E N 5.464 125.673 120.200 0.016 0.000 2.349 406 E HA 0.023 4.373 4.350 0.001 0.000 0.265 406 E C 0.336 176.949 176.600 0.022 0.000 1.064 406 E CA -0.598 55.812 56.400 0.016 0.000 0.886 406 E CB 0.705 30.418 29.700 0.021 0.000 1.036 406 E HN 0.552 nan 8.360 nan 0.000 0.413 407 D N 2.063 122.472 120.400 0.016 0.000 2.116 407 D HA -0.234 4.406 4.640 0.001 0.000 0.193 407 D C 1.765 178.082 176.300 0.028 0.000 0.998 407 D CA 1.700 55.711 54.000 0.019 0.000 0.836 407 D CB -0.314 40.494 40.800 0.013 0.000 0.951 407 D HN 0.546 nan 8.370 nan 0.000 0.449 408 A N 0.849 123.683 122.820 0.024 0.000 1.940 408 A HA -0.249 4.072 4.320 0.001 0.000 0.219 408 A C 2.131 179.735 177.584 0.034 0.000 1.176 408 A CA 1.565 53.616 52.037 0.023 0.000 0.631 408 A CB -0.642 18.367 19.000 0.016 0.000 0.814 408 A HN 0.268 nan 8.150 nan 0.000 0.446 409 Q N -0.758 119.072 119.800 0.050 0.000 2.230 409 Q HA -0.004 4.337 4.340 0.001 0.000 0.202 409 Q C 1.901 177.990 176.000 0.148 0.000 0.963 409 Q CA 1.063 56.918 55.803 0.086 0.000 0.866 409 Q CB -0.237 28.562 28.738 0.102 0.000 0.931 409 Q HN 0.766 nan 8.270 nan 0.000 0.452 410 I N 0.378 121.024 120.570 0.126 0.000 2.202 410 I HA -0.276 3.895 4.170 0.001 0.000 0.242 410 I C 2.243 178.432 176.117 0.121 0.000 1.091 410 I CA 0.885 62.281 61.300 0.159 0.000 1.368 410 I CB -0.199 37.852 38.000 0.086 0.000 1.058 410 I HN 0.137 nan 8.210 nan 0.000 0.410 411 R N 0.609 121.148 120.500 0.066 0.000 2.083 411 R HA -0.224 4.117 4.340 0.001 0.000 0.237 411 R C 2.114 178.423 176.300 0.014 0.000 1.137 411 R CA 1.462 57.584 56.100 0.036 0.000 0.951 411 R CB -1.019 29.294 30.300 0.022 0.000 0.851 411 R HN 0.534 nan 8.270 nan 0.000 0.434 412 Q N -0.015 119.788 119.800 0.006 0.000 2.050 412 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 412 Q C 2.019 177.953 176.000 -0.110 0.000 0.980 412 Q CA 1.956 57.734 55.803 -0.041 0.000 0.840 412 Q CB -0.335 28.379 28.738 -0.040 0.000 0.898 412 Q HN 0.419 nan 8.270 nan 0.000 0.424 413 G N 0.987 109.702 108.800 -0.141 0.000 2.421 413 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 413 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 413 G C 1.413 176.173 174.900 -0.233 0.000 1.171 413 G CA 0.759 45.584 45.100 -0.459 0.000 0.775 413 G HN 0.321 nan 8.290 nan 0.000 0.543 414 L N 0.158 121.363 121.223 -0.029 0.000 2.083 414 L HA -0.075 4.266 4.340 0.001 0.000 0.209 414 L C 2.821 179.685 176.870 -0.011 0.000 1.083 414 L CA 1.415 56.264 54.840 0.015 0.000 0.752 414 L CB -0.262 41.830 42.059 0.056 0.000 0.899 414 L HN 0.245 nan 8.230 nan 0.000 0.433 415 E N 0.977 121.162 120.200 -0.025 0.000 2.047 415 E HA -0.195 4.156 4.350 0.001 0.000 0.191 415 E C 2.060 178.638 176.600 -0.037 0.000 0.987 415 E CA 1.479 57.867 56.400 -0.020 0.000 0.799 415 E CB -0.234 29.452 29.700 -0.022 0.000 0.752 415 E HN 0.414 nan 8.360 nan 0.000 0.449 416 I N 0.257 120.778 120.570 -0.082 0.000 2.226 416 I HA -0.261 3.910 4.170 0.001 0.000 0.245 416 I C 2.367 178.438 176.117 -0.076 0.000 1.100 416 I CA 1.010 62.251 61.300 -0.099 0.000 1.374 416 I CB -0.297 37.605 38.000 -0.163 0.000 1.057 416 I HN 0.155 nan 8.210 nan 0.000 0.413 417 I N -0.067 120.464 120.570 -0.065 0.000 2.179 417 I HA -0.317 3.854 4.170 0.001 0.000 0.242 417 I C 2.822 179.007 176.117 0.114 0.000 1.088 417 I CA 1.420 62.729 61.300 0.015 0.000 1.357 417 I CB -0.334 37.699 38.000 0.055 0.000 1.051 417 I HN 0.220 nan 8.210 nan 0.000 0.409 418 S N 0.357 116.102 115.700 0.076 0.000 2.365 418 S HA -0.292 4.179 4.470 0.001 0.000 0.225 418 S C 2.017 176.666 174.600 0.081 0.000 1.039 418 S CA 1.801 60.053 58.200 0.087 0.000 1.033 418 S CB -0.212 63.020 63.200 0.054 0.000 0.887 418 S HN 0.444 nan 8.310 nan 0.000 0.447 419 Q N -0.409 119.412 119.800 0.034 0.000 2.084 419 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 419 Q C 2.613 178.609 176.000 -0.007 0.000 0.978 419 Q CA 1.796 57.609 55.803 0.016 0.000 0.844 419 Q CB -0.493 28.238 28.738 -0.012 0.000 0.898 419 Q HN 0.648 nan 8.270 nan 0.000 0.426 420 C N -0.089 119.182 119.300 -0.048 0.000 2.413 420 C HA -0.168 4.293 4.460 0.001 0.000 0.276 420 C C 2.337 177.208 174.990 -0.200 0.000 1.236 420 C CA 0.717 59.651 59.018 -0.141 0.000 1.735 420 C CB -1.098 26.510 27.740 -0.220 0.000 2.031 420 C HN 0.446 nan 8.230 nan 0.000 0.474 421 F N 1.087 120.909 119.950 -0.214 0.000 2.186 421 F HA -0.119 4.409 4.527 0.002 0.000 0.299 421 F C 2.214 177.856 175.800 -0.264 0.000 1.090 421 F CA 1.725 59.485 58.000 -0.399 0.000 1.307 421 F CB -0.447 38.044 39.000 -0.848 0.000 1.019 421 F HN 0.241 nan 8.300 nan 0.000 0.489 422 D N 0.054 120.508 120.400 0.089 0.000 2.117 422 D HA -0.139 4.502 4.640 0.001 0.000 0.198 422 D C 1.930 178.301 176.300 0.119 0.000 0.982 422 D CA 1.235 55.365 54.000 0.217 0.000 0.828 422 D CB -0.358 40.543 40.800 0.168 0.000 0.967 422 D HN 0.373 nan 8.370 nan 0.000 0.464 423 E N 0.083 120.308 120.200 0.042 0.000 2.358 423 E HA 0.069 4.420 4.350 0.001 0.000 0.195 423 E C 1.816 178.415 176.600 -0.002 0.000 1.010 423 E CA 0.414 56.823 56.400 0.014 0.000 0.856 423 E CB 0.212 29.904 29.700 -0.013 0.000 0.795 423 E HN 0.160 nan 8.360 nan 0.000 0.504 424 A N 1.342 124.149 122.820 -0.021 0.000 1.975 424 A HA -0.092 4.229 4.320 0.001 0.000 0.215 424 A C 2.002 179.602 177.584 0.027 0.000 1.170 424 A CA 0.859 52.874 52.037 -0.036 0.000 0.656 424 A CB -0.119 18.810 19.000 -0.119 0.000 0.821 424 A HN 0.016 nan 8.150 nan 0.000 0.449 425 K N -0.072 120.383 120.400 0.090 0.000 2.365 425 K HA -0.033 4.288 4.320 0.001 0.000 0.199 425 K C 0.917 177.565 176.600 0.081 0.000 1.045 425 K CA 0.253 56.616 56.287 0.126 0.000 0.962 425 K CB -0.080 32.560 32.500 0.234 0.000 0.759 425 K HN 0.657 nan 8.250 nan 0.000 0.469 426 Q N 0.000 119.837 119.800 0.062 0.000 2.315 426 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 426 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 426 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481