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_B 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 0.000 175.482 175.510 -0.046 0.000 1.280 2 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 2 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 3 S N -1.270 114.385 115.700 -0.074 0.000 2.569 3 S HA 0.517 4.987 4.470 0.001 0.000 0.280 3 S C 0.166 174.717 174.600 -0.080 0.000 1.111 3 S CA -0.763 57.411 58.200 -0.044 0.000 0.887 3 S CB 1.593 64.773 63.200 -0.034 0.000 1.095 3 S HN 0.005 nan 8.310 nan 0.000 0.476 4 N N 1.740 120.433 118.700 -0.011 0.000 2.084 4 N HA -0.082 4.659 4.740 0.001 0.000 0.190 4 N C 1.376 176.872 175.510 -0.024 0.000 1.030 4 N CA 1.372 54.435 53.050 0.023 0.000 0.849 4 N CB -0.354 38.208 38.487 0.125 0.000 1.012 4 N HN 0.659 nan 8.380 nan 0.000 0.423 5 K N 1.081 121.475 120.400 -0.010 0.000 2.057 5 K HA -0.135 4.185 4.320 0.001 0.000 0.207 5 K C 1.952 178.517 176.600 -0.057 0.000 1.049 5 K CA 0.836 57.116 56.287 -0.012 0.000 0.931 5 K CB -0.090 32.408 32.500 -0.003 0.000 0.714 5 K HN 0.336 nan 8.250 nan 0.000 0.440 6 E N 1.371 121.517 120.200 -0.091 0.000 2.058 6 E HA -0.202 4.148 4.350 0.001 0.000 0.194 6 E C 2.045 178.534 176.600 -0.185 0.000 0.997 6 E CA 1.010 57.343 56.400 -0.112 0.000 0.801 6 E CB -0.024 29.611 29.700 -0.108 0.000 0.746 6 E HN 0.220 nan 8.360 nan 0.000 0.450 7 L N 0.214 121.221 121.223 -0.361 0.000 2.083 7 L HA -0.203 4.137 4.340 0.001 0.000 0.209 7 L C 2.778 179.422 176.870 -0.377 0.000 1.083 7 L CA 0.742 55.177 54.840 -0.676 0.000 0.752 7 L CB -0.369 40.658 42.059 -1.719 0.000 0.899 7 L HN 0.301 nan 8.230 nan 0.000 0.433 8 M N -0.557 118.972 119.600 -0.119 0.000 2.159 8 M HA -0.223 4.257 4.480 0.001 0.000 0.263 8 M C 2.288 178.620 176.300 0.055 0.000 1.063 8 M CA 1.630 57.012 55.300 0.137 0.000 1.110 8 M CB -0.923 31.759 32.600 0.136 0.000 1.374 8 M HN 0.257 nan 8.290 nan 0.000 0.411 9 Q N 0.598 120.394 119.800 -0.007 0.000 2.079 9 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 9 Q C 1.990 177.988 176.000 -0.002 0.000 0.974 9 Q CA 1.780 57.580 55.803 -0.005 0.000 0.840 9 Q CB -0.178 28.547 28.738 -0.022 0.000 0.898 9 Q HN 0.416 nan 8.270 nan 0.000 0.430 10 R N -0.316 120.169 120.500 -0.025 0.000 2.096 10 R HA -0.065 4.275 4.340 0.001 0.000 0.235 10 R C 2.488 178.809 176.300 0.034 0.000 1.127 10 R CA 1.354 57.447 56.100 -0.012 0.000 0.968 10 R CB -0.318 29.953 30.300 -0.048 0.000 0.861 10 R HN 0.243 nan 8.270 nan 0.000 0.440 11 R N 0.816 121.364 120.500 0.080 0.000 2.073 11 R HA -0.143 4.197 4.340 0.001 0.000 0.234 11 R C 2.294 178.639 176.300 0.075 0.000 1.134 11 R CA 2.106 58.286 56.100 0.133 0.000 0.952 11 R CB -0.281 30.163 30.300 0.240 0.000 0.850 11 R HN 0.264 nan 8.270 nan 0.000 0.433 12 S N 0.073 115.808 115.700 0.058 0.000 2.419 12 S HA -0.142 4.328 4.470 0.001 0.000 0.235 12 S C 1.695 176.310 174.600 0.024 0.000 1.019 12 S CA 0.980 59.201 58.200 0.034 0.000 0.982 12 S CB -0.034 63.181 63.200 0.025 0.000 0.789 12 S HN 0.394 nan 8.310 nan 0.000 0.490 13 Q N 0.372 120.185 119.800 0.023 0.000 2.339 13 Q HA 0.380 4.720 4.340 0.001 0.000 0.205 13 Q C 2.148 178.160 176.000 0.020 0.000 0.925 13 Q CA 1.158 56.971 55.803 0.017 0.000 0.898 13 Q CB -0.251 28.494 28.738 0.010 0.000 1.013 13 Q HN 0.744 nan 8.270 nan 0.000 0.504 14 A N -0.205 122.632 122.820 0.028 0.000 2.229 14 A HA 0.294 4.614 4.320 0.001 0.000 0.211 14 A C 0.879 178.483 177.584 0.032 0.000 1.193 14 A CA -0.014 52.041 52.037 0.030 0.000 0.879 14 A CB 0.567 19.587 19.000 0.035 0.000 0.911 14 A HN 0.161 nan 8.150 nan 0.000 0.492 15 I N 1.816 122.407 120.570 0.036 0.000 2.509 15 I HA 0.317 4.487 4.170 0.001 0.000 0.293 15 I C -2.287 173.844 176.117 0.024 0.000 1.020 15 I CA -2.474 58.845 61.300 0.032 0.000 1.088 15 I CB 2.165 40.189 38.000 0.039 0.000 1.267 15 I HN 0.053 nan 8.210 nan 0.000 0.430 16 P HA 0.024 nan 4.420 nan 0.000 0.267 16 P C 0.149 177.454 177.300 0.009 0.000 1.200 16 P CA -0.210 62.898 63.100 0.013 0.000 0.772 16 P CB 0.599 32.308 31.700 0.014 0.000 0.855 17 R N 1.466 121.969 120.500 0.004 0.000 2.237 17 R HA -0.040 4.301 4.340 0.001 0.000 0.219 17 R C 2.043 178.339 176.300 -0.007 0.000 1.080 17 R CA 1.396 57.494 56.100 -0.003 0.000 0.995 17 R CB -1.477 28.819 30.300 -0.007 0.000 0.875 17 R HN 0.512 nan 8.270 nan 0.000 0.462 18 G N 1.369 110.168 108.800 -0.002 0.000 2.448 18 G HA2 -0.113 3.847 3.960 0.001 0.000 0.219 18 G HA3 -0.113 3.847 3.960 0.001 0.000 0.219 18 G C 0.491 175.393 174.900 0.004 0.000 1.127 18 G CA 0.356 45.456 45.100 0.000 0.000 0.766 18 G HN 0.165 nan 8.290 nan 0.000 0.552 19 V N 2.057 121.973 119.914 0.003 0.000 2.370 19 V HA 0.454 4.575 4.120 0.001 0.000 0.257 19 V C 1.336 177.420 176.094 -0.016 0.000 1.064 19 V CA -0.457 61.843 62.300 -0.001 0.000 0.975 19 V CB 0.140 31.962 31.823 -0.001 0.000 1.067 19 V HN 0.266 nan 8.190 nan 0.000 0.485 20 G N 3.848 112.635 108.800 -0.021 0.000 2.684 20 G HA2 0.378 4.339 3.960 0.001 0.000 0.255 20 G HA3 0.378 4.339 3.960 0.001 0.000 0.255 20 G C -0.332 174.532 174.900 -0.059 0.000 1.219 20 G CA -0.112 44.963 45.100 -0.042 0.000 0.901 20 G HN 0.635 nan 8.290 nan 0.000 0.548 21 Q N -0.570 119.182 119.800 -0.079 0.000 2.483 21 Q HA 0.268 4.608 4.340 0.001 0.000 0.245 21 Q C 0.794 176.711 176.000 -0.139 0.000 0.902 21 Q CA -0.612 55.132 55.803 -0.099 0.000 0.767 21 Q CB 0.963 29.653 28.738 -0.080 0.000 1.341 21 Q HN 0.288 nan 8.270 nan 0.000 0.453 22 I N 1.559 122.023 120.570 -0.177 0.000 2.142 22 I HA -0.115 4.056 4.170 0.001 0.000 0.240 22 I C 0.406 176.211 176.117 -0.520 0.000 1.078 22 I CA 1.254 62.352 61.300 -0.337 0.000 1.343 22 I CB -0.488 37.304 38.000 -0.348 0.000 1.046 22 I HN 0.581 nan 8.210 nan 0.000 0.405 23 H N 2.221 121.232 119.070 -0.099 0.000 2.539 23 H HA 0.261 4.817 4.556 0.001 0.000 0.332 23 H C -1.931 173.339 175.328 -0.098 0.000 1.031 23 H CA -1.979 54.008 56.048 -0.102 0.000 1.206 23 H CB 1.514 31.190 29.762 -0.142 0.000 1.446 23 H HN 0.039 nan 8.280 nan 0.000 0.496 24 P HA 0.205 nan 4.420 nan 0.000 0.225 24 P C -0.261 177.109 177.300 0.117 0.000 1.768 24 P CA 0.243 63.378 63.100 0.058 0.000 0.943 24 P CB -0.319 31.415 31.700 0.057 0.000 1.936 25 I N 0.422 121.027 120.570 0.059 0.000 2.608 25 I HA 0.389 4.560 4.170 0.001 0.000 0.295 25 I C -0.345 175.815 176.117 0.072 0.000 1.049 25 I CA -1.158 60.191 61.300 0.082 0.000 1.063 25 I CB 1.939 39.865 38.000 -0.124 0.000 1.248 25 I HN -0.172 nan 8.210 nan 0.000 0.424 26 F N 3.830 123.759 119.950 -0.036 0.000 2.375 26 F HA 0.566 5.093 4.527 0.001 0.000 0.361 26 F C 0.654 176.440 175.800 -0.023 0.000 1.117 26 F CA -0.631 57.354 58.000 -0.025 0.000 1.037 26 F CB 1.504 40.502 39.000 -0.003 0.000 1.192 26 F HN 0.409 nan 8.300 nan 0.000 0.452 27 A N 2.565 125.415 122.820 0.050 0.000 2.425 27 A HA 0.254 4.574 4.320 0.001 0.000 0.249 27 A C 0.753 178.392 177.584 0.091 0.000 1.084 27 A CA -0.010 52.046 52.037 0.033 0.000 0.781 27 A CB 0.328 19.295 19.000 -0.056 0.000 1.019 27 A HN 0.834 nan 8.150 nan 0.000 0.490 28 D N 0.426 120.896 120.400 0.116 0.000 2.525 28 D HA 0.113 4.753 4.640 0.001 0.000 0.248 28 D C 0.685 177.040 176.300 0.092 0.000 1.000 28 D CA 0.815 54.880 54.000 0.108 0.000 0.923 28 D CB 0.254 41.122 40.800 0.114 0.000 1.101 28 D HN 0.733 nan 8.370 nan 0.000 0.493 29 R N -0.922 119.660 120.500 0.136 0.000 2.752 29 R HA 0.839 5.179 4.340 0.001 0.000 0.271 29 R C -1.676 174.742 176.300 0.196 0.000 1.026 29 R CA -1.140 55.037 56.100 0.128 0.000 0.901 29 R CB 1.446 31.799 30.300 0.089 0.000 1.243 29 R HN -0.028 nan 8.270 nan 0.000 0.463 30 A N 0.409 123.314 122.820 0.143 0.000 2.612 30 A HA 0.652 4.973 4.320 0.001 0.000 0.293 30 A C -1.704 175.985 177.584 0.175 0.000 1.075 30 A CA -0.675 51.390 52.037 0.047 0.000 0.680 30 A CB 2.341 20.965 19.000 -0.627 0.000 1.279 30 A HN 0.816 nan 8.150 nan 0.000 0.411 31 E N 1.166 121.493 120.200 0.213 0.000 2.307 31 E HA 0.393 4.743 4.350 0.001 0.000 0.280 31 E C 0.327 177.043 176.600 0.192 0.000 0.900 31 E CA 0.063 56.603 56.400 0.232 0.000 0.790 31 E CB 1.037 30.904 29.700 0.279 0.000 1.261 31 E HN 1.006 nan 8.360 nan 0.000 0.405 32 N N 2.096 120.910 118.700 0.191 0.000 2.057 32 N HA -0.359 4.381 4.740 0.001 0.000 0.158 32 N C 0.302 175.920 175.510 0.181 0.000 0.489 32 N CA 2.474 55.610 53.050 0.143 0.000 1.377 32 N CB -1.113 37.422 38.487 0.080 0.000 1.348 32 N HN 0.566 nan 8.380 nan 0.000 0.413 33 C N 1.558 120.931 119.300 0.122 0.000 3.038 33 C HA 0.371 4.831 4.460 0.001 0.000 0.279 33 C C 0.271 175.284 174.990 0.038 0.000 1.276 33 C CA -0.425 58.664 59.018 0.119 0.000 1.697 33 C CB -1.085 26.716 27.740 0.102 0.000 2.032 33 C HN 0.275 nan 8.230 nan 0.000 0.636 34 R N 0.602 121.072 120.500 -0.050 0.000 2.407 34 R HA 0.695 5.035 4.340 0.001 0.000 0.303 34 R C -1.112 174.916 176.300 -0.454 0.000 0.981 34 R CA -0.087 55.810 56.100 -0.339 0.000 0.905 34 R CB 1.551 31.544 30.300 -0.511 0.000 1.099 34 R HN 0.012 nan 8.270 nan 0.000 0.459 35 V N 2.389 121.968 119.914 -0.559 0.000 2.709 35 V HA 0.440 4.560 4.120 0.001 0.000 0.308 35 V C -0.779 175.080 176.094 -0.393 0.000 1.062 35 V CA -0.932 61.138 62.300 -0.384 0.000 0.901 35 V CB 2.180 33.840 31.823 -0.272 0.000 1.003 35 V HN 0.664 nan 8.190 nan 0.000 0.425 36 W N 2.797 124.117 121.300 0.032 0.000 2.587 36 W HA 0.444 5.105 4.660 0.001 0.000 0.324 36 W C -0.412 176.162 176.519 0.092 0.000 1.040 36 W CA -0.641 56.758 57.345 0.090 0.000 1.222 36 W CB 2.277 31.756 29.460 0.032 0.000 1.381 36 W HN 0.805 nan 8.180 nan 0.000 0.483 37 D N -0.777 119.828 120.400 0.342 0.000 2.451 37 D HA 0.154 4.795 4.640 0.001 0.000 0.259 37 D C 1.192 177.617 176.300 0.208 0.000 1.201 37 D CA -0.549 53.593 54.000 0.236 0.000 1.028 37 D CB 0.226 41.174 40.800 0.246 0.000 1.095 37 D HN 0.133 nan 8.370 nan 0.000 0.539 38 V N -2.769 117.243 119.914 0.163 0.000 2.982 38 V HA -0.148 3.973 4.120 0.001 0.000 0.265 38 V C 1.208 177.356 176.094 0.090 0.000 1.122 38 V CA 1.519 63.885 62.300 0.109 0.000 1.143 38 V CB -1.189 30.676 31.823 0.069 0.000 0.726 38 V HN 0.552 nan 8.190 nan 0.000 0.507 39 E N 0.467 120.737 120.200 0.115 0.000 2.474 39 E HA 0.376 4.726 4.350 0.001 0.000 0.195 39 E C 1.683 178.346 176.600 0.104 0.000 1.039 39 E CA 0.437 56.891 56.400 0.089 0.000 0.881 39 E CB 0.470 30.220 29.700 0.083 0.000 0.970 39 E HN 0.786 nan 8.360 nan 0.000 0.486 40 G N 2.463 111.358 108.800 0.159 0.000 2.176 40 G HA2 -0.348 3.612 3.960 0.001 0.000 0.253 40 G HA3 -0.348 3.612 3.960 0.001 0.000 0.253 40 G C 0.346 175.405 174.900 0.264 0.000 0.979 40 G CA 0.251 45.471 45.100 0.200 0.000 0.641 40 G HN 0.260 nan 8.290 nan 0.000 0.530 41 R N 1.054 121.661 120.500 0.179 0.000 2.438 41 R HA 0.478 4.819 4.340 0.001 0.000 0.287 41 R C 0.119 176.368 176.300 -0.085 0.000 1.077 41 R CA -0.218 55.888 56.100 0.010 0.000 1.034 41 R CB 0.410 30.649 30.300 -0.102 0.000 0.993 41 R HN 0.404 nan 8.270 nan 0.000 0.459 42 E N 2.977 122.989 120.200 -0.313 0.000 2.231 42 E HA 0.199 4.549 4.350 0.001 0.000 0.277 42 E C -1.452 174.744 176.600 -0.674 0.000 0.999 42 E CA -0.568 55.478 56.400 -0.589 0.000 0.827 42 E CB 0.729 30.125 29.700 -0.507 0.000 1.101 42 E HN 0.455 nan 8.360 nan 0.000 0.393 43 Y N 1.688 121.711 120.300 -0.463 0.000 2.576 43 Y HA 0.363 4.913 4.550 0.001 0.000 0.346 43 Y C -0.606 175.103 175.900 -0.318 0.000 1.018 43 Y CA -1.086 56.821 58.100 -0.323 0.000 1.050 43 Y CB 1.247 39.545 38.460 -0.270 0.000 1.280 43 Y HN 0.400 nan 8.280 nan 0.000 0.474 44 L N 2.721 123.889 121.223 -0.092 0.000 2.272 44 L HA 0.426 4.766 4.340 0.001 0.000 0.289 44 L C -0.652 176.208 176.870 -0.016 0.000 1.032 44 L CA -0.420 54.364 54.840 -0.093 0.000 0.810 44 L CB 0.582 42.532 42.059 -0.180 0.000 1.205 44 L HN 0.585 nan 8.230 nan 0.000 0.422 45 D N 4.117 124.566 120.400 0.082 0.000 2.393 45 D HA 0.107 4.748 4.640 0.001 0.000 0.232 45 D C 0.027 176.520 176.300 0.323 0.000 1.192 45 D CA 0.065 54.148 54.000 0.138 0.000 0.882 45 D CB 0.234 41.118 40.800 0.141 0.000 1.038 45 D HN 0.409 nan 8.370 nan 0.000 0.499 46 F N 2.019 121.950 119.950 -0.032 0.000 2.664 46 F HA 0.323 4.850 4.527 0.001 0.000 0.303 46 F C 1.673 177.464 175.800 -0.014 0.000 1.092 46 F CA -0.362 57.627 58.000 -0.018 0.000 1.305 46 F CB 0.166 39.154 39.000 -0.020 0.000 1.054 46 F HN 0.504 nan 8.300 nan 0.000 0.565 47 A N -0.869 122.028 122.820 0.127 0.000 2.167 47 A HA 0.455 4.775 4.320 0.001 0.000 0.208 47 A C 1.890 179.490 177.584 0.027 0.000 1.198 47 A CA 0.575 52.649 52.037 0.061 0.000 0.863 47 A CB -0.696 18.335 19.000 0.051 0.000 0.904 47 A HN 0.376 nan 8.150 nan 0.000 0.484 48 G N -0.409 108.406 108.800 0.025 0.000 2.356 48 G HA2 0.132 4.093 3.960 0.001 0.000 0.296 48 G HA3 0.132 4.093 3.960 0.001 0.000 0.296 48 G C 1.420 176.283 174.900 -0.062 0.000 1.022 48 G CA 0.818 45.896 45.100 -0.036 0.000 0.961 48 G HN 2.026 nan 8.290 nan 0.000 0.510 49 G N -0.877 107.907 108.800 -0.028 0.000 2.225 49 G HA2 -0.091 3.870 3.960 0.001 0.000 0.267 49 G HA3 -0.091 3.870 3.960 0.001 0.000 0.267 49 G C 0.363 175.247 174.900 -0.026 0.000 1.024 49 G CA 1.301 46.382 45.100 -0.032 0.000 0.784 49 G HN 2.190 nan 8.290 nan 0.000 0.507 50 Q N -3.082 116.711 119.800 -0.012 0.000 2.430 50 Q HA -0.012 4.329 4.340 0.001 0.000 0.307 50 Q C 1.056 177.058 176.000 0.003 0.000 1.434 50 Q CA 1.570 57.369 55.803 -0.006 0.000 0.762 50 Q CB -1.424 27.301 28.738 -0.021 0.000 1.093 50 Q HN 2.467 nan 8.270 nan 0.000 0.370 51 A N -1.169 121.657 122.820 0.009 0.000 2.847 51 A HA -0.245 4.076 4.320 0.001 0.000 0.263 51 A C 0.644 178.228 177.584 -0.000 0.000 1.391 51 A CA 1.226 53.270 52.037 0.012 0.000 0.866 51 A CB -1.815 17.207 19.000 0.036 0.000 1.057 51 A HN 0.792 nan 8.150 nan 0.000 0.673 52 V N -1.099 118.804 119.914 -0.020 0.000 3.471 52 V HA 0.143 4.264 4.120 0.001 0.000 0.258 52 V C 1.259 177.330 176.094 -0.038 0.000 1.192 52 V CA 1.574 63.862 62.300 -0.020 0.000 1.116 52 V CB 0.089 31.890 31.823 -0.037 0.000 0.792 52 V HN 0.583 nan 8.190 nan 0.000 0.459 53 L N 0.674 121.853 121.223 -0.074 0.000 3.096 53 L HA 0.360 4.701 4.340 0.001 0.000 0.247 53 L C 1.199 178.037 176.870 -0.054 0.000 1.321 53 L CA -0.236 54.542 54.840 -0.103 0.000 1.044 53 L CB -0.105 41.790 42.059 -0.274 0.000 1.434 53 L HN 0.126 nan 8.230 nan 0.000 0.533 54 N N 0.464 119.165 118.700 0.002 0.000 2.272 54 N HA -0.139 4.601 4.740 0.001 0.000 0.185 54 N C 1.727 177.203 175.510 -0.056 0.000 1.014 54 N CA 1.794 54.851 53.050 0.012 0.000 0.870 54 N CB -0.056 38.518 38.487 0.145 0.000 0.975 54 N HN 0.464 nan 8.380 nan 0.000 0.433 55 T N -2.757 111.779 114.554 -0.031 0.000 3.163 55 T HA 0.471 4.821 4.350 0.001 0.000 0.252 55 T C 0.854 175.593 174.700 0.065 0.000 1.056 55 T CA 0.021 62.092 62.100 -0.049 0.000 0.947 55 T CB -0.061 68.761 68.868 -0.076 0.000 1.016 55 T HN 0.332 nan 8.240 nan 0.000 0.554 56 G N 1.299 110.105 108.800 0.011 0.000 2.758 56 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 56 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 56 G C -0.788 174.122 174.900 0.018 0.000 1.389 56 G CA -0.980 44.133 45.100 0.022 0.000 0.845 56 G HN 0.580 nan 8.290 nan 0.000 0.572 57 H N 0.676 119.784 119.070 0.063 0.000 2.929 57 H HA 0.210 4.767 4.556 0.001 0.000 0.317 57 H C 1.561 176.946 175.328 0.094 0.000 1.031 57 H CA 1.054 57.141 56.048 0.065 0.000 1.466 57 H CB 0.296 30.093 29.762 0.058 0.000 1.482 57 H HN 0.743 nan 8.280 nan 0.000 0.561 58 L N 3.042 124.397 121.223 0.220 0.000 3.795 58 L HA -0.257 4.084 4.340 0.001 0.000 0.489 58 L C 0.763 177.747 176.870 0.190 0.000 1.259 58 L CA 0.319 55.288 54.840 0.216 0.000 0.765 58 L CB -1.498 40.671 42.059 0.182 0.000 1.519 58 L HN 0.707 nan 8.230 nan 0.000 0.842 59 H N 3.755 122.894 119.070 0.116 0.000 3.070 59 H HA 0.026 4.583 4.556 0.001 0.000 0.313 59 H C -1.198 174.174 175.328 0.073 0.000 0.997 59 H CA -0.613 55.480 56.048 0.075 0.000 1.438 59 H CB 1.303 31.094 29.762 0.049 0.000 1.455 59 H HN 0.163 nan 8.280 nan 0.000 0.575 60 P HA -0.210 nan 4.420 nan 0.000 0.216 60 P C 1.237 178.622 177.300 0.142 0.000 1.153 60 P CA 1.258 64.369 63.100 0.018 0.000 0.858 60 P CB 0.462 32.115 31.700 -0.078 0.000 0.789 61 K N -0.191 120.407 120.400 0.329 0.000 2.026 61 K HA -0.040 4.281 4.320 0.001 0.000 0.208 61 K C 2.266 178.957 176.600 0.151 0.000 1.048 61 K CA 0.790 57.219 56.287 0.236 0.000 0.929 61 K CB -1.341 31.304 32.500 0.241 0.000 0.713 61 K HN 0.094 nan 8.250 nan 0.000 0.439 62 V N 1.232 121.263 119.914 0.195 0.000 2.343 62 V HA -0.197 3.924 4.120 0.001 0.000 0.247 62 V C 2.521 178.638 176.094 0.038 0.000 1.051 62 V CA 1.347 63.696 62.300 0.081 0.000 1.036 62 V CB -0.395 31.506 31.823 0.130 0.000 0.654 62 V HN -0.028 nan 8.190 nan 0.000 0.451 63 V N 0.240 120.220 119.914 0.110 0.000 2.343 63 V HA -0.253 3.868 4.120 0.001 0.000 0.247 63 V C 2.709 178.821 176.094 0.030 0.000 1.051 63 V CA 2.002 64.354 62.300 0.086 0.000 1.036 63 V CB -1.102 30.796 31.823 0.126 0.000 0.654 63 V HN 0.562 nan 8.190 nan 0.000 0.451 64 A N 0.008 122.852 122.820 0.039 0.000 1.908 64 A HA -0.159 4.161 4.320 0.001 0.000 0.218 64 A C 2.433 180.014 177.584 -0.004 0.000 1.181 64 A CA 2.229 54.279 52.037 0.021 0.000 0.627 64 A CB -0.822 18.197 19.000 0.031 0.000 0.818 64 A HN 0.579 nan 8.150 nan 0.000 0.445 65 A N -0.657 122.153 122.820 -0.017 0.000 1.902 65 A HA -0.013 4.308 4.320 0.001 0.000 0.217 65 A C 2.251 179.787 177.584 -0.079 0.000 1.181 65 A CA 1.808 53.820 52.037 -0.041 0.000 0.623 65 A CB -0.998 17.973 19.000 -0.049 0.000 0.818 65 A HN 0.395 nan 8.150 nan 0.000 0.443 66 V N 0.231 120.063 119.914 -0.136 0.000 2.287 66 V HA -0.298 3.823 4.120 0.001 0.000 0.248 66 V C 2.429 178.469 176.094 -0.089 0.000 1.053 66 V CA 2.416 64.597 62.300 -0.197 0.000 1.027 66 V CB -0.873 30.733 31.823 -0.361 0.000 0.646 66 V HN 0.665 nan 8.190 nan 0.000 0.447 67 E N 0.109 120.285 120.200 -0.041 0.000 2.110 67 E HA -0.197 4.153 4.350 0.001 0.000 0.193 67 E C 2.284 178.878 176.600 -0.011 0.000 0.988 67 E CA 1.256 57.650 56.400 -0.010 0.000 0.804 67 E CB -0.330 29.375 29.700 0.009 0.000 0.745 67 E HN 0.624 nan 8.360 nan 0.000 0.458 68 A N 1.143 123.954 122.820 -0.016 0.000 1.898 68 A HA -0.247 4.074 4.320 0.001 0.000 0.216 68 A C 2.158 179.734 177.584 -0.014 0.000 1.181 68 A CA 1.597 53.628 52.037 -0.010 0.000 0.620 68 A CB -0.384 18.612 19.000 -0.007 0.000 0.819 68 A HN 0.116 nan 8.150 nan 0.000 0.442 69 Q N -0.753 119.030 119.800 -0.029 0.000 2.167 69 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 69 Q C 1.699 177.684 176.000 -0.026 0.000 0.970 69 Q CA 1.237 57.021 55.803 -0.031 0.000 0.855 69 Q CB -0.500 28.207 28.738 -0.052 0.000 0.911 69 Q HN 0.444 nan 8.270 nan 0.000 0.438 70 L N 0.166 121.376 121.223 -0.023 0.000 2.353 70 L HA -0.094 4.246 4.340 0.001 0.000 0.220 70 L C 1.319 178.189 176.870 0.000 0.000 1.133 70 L CA 1.632 56.467 54.840 -0.008 0.000 0.798 70 L CB -0.186 41.874 42.059 0.001 0.000 0.922 70 L HN 0.050 nan 8.230 nan 0.000 0.445 71 K N -0.643 119.756 120.400 -0.001 0.000 2.418 71 K HA 0.020 4.340 4.320 0.001 0.000 0.195 71 K C 1.661 178.264 176.600 0.004 0.000 1.035 71 K CA 0.564 56.853 56.287 0.004 0.000 1.003 71 K CB 0.232 32.735 32.500 0.005 0.000 0.793 71 K HN 0.439 nan 8.250 nan 0.000 0.494 72 K N 0.193 120.593 120.400 -0.001 0.000 2.214 72 K HA 0.150 4.470 4.320 0.001 0.000 0.210 72 K C 0.307 176.904 176.600 -0.005 0.000 1.036 72 K CA 0.452 56.739 56.287 -0.001 0.000 0.958 72 K CB 0.213 32.712 32.500 -0.001 0.000 0.973 72 K HN -0.037 nan 8.250 nan 0.000 0.466 73 L N -2.997 118.213 121.223 -0.020 0.000 2.724 73 L HA 0.315 4.655 4.340 0.001 0.000 0.258 73 L C 0.036 176.878 176.870 -0.045 0.000 0.967 73 L CA -0.674 54.150 54.840 -0.026 0.000 0.891 73 L CB 1.695 43.730 42.059 -0.041 0.000 1.456 73 L HN 0.037 nan 8.230 nan 0.000 0.416 74 S N -1.278 114.417 115.700 -0.008 0.000 2.520 74 S HA 0.424 4.895 4.470 0.001 0.000 0.219 74 S C 0.110 174.746 174.600 0.060 0.000 1.028 74 S CA 0.824 59.029 58.200 0.010 0.000 0.921 74 S CB -0.402 62.824 63.200 0.045 0.000 0.844 74 S HN 1.225 nan 8.310 nan 0.000 0.495 75 H N -0.346 118.690 119.070 -0.057 0.000 3.139 75 H HA 0.429 4.985 4.556 0.001 0.000 0.325 75 H C -0.010 175.339 175.328 0.035 0.000 1.146 75 H CA 0.312 56.358 56.048 -0.004 0.000 1.351 75 H CB 1.164 30.986 29.762 0.101 0.000 2.005 75 H HN 0.063 nan 8.280 nan 0.000 0.517 76 T N 0.611 114.788 114.554 -0.627 0.000 3.029 76 T HA 0.137 4.487 4.350 0.001 0.000 0.256 76 T C 0.300 174.786 174.700 -0.356 0.000 0.914 76 T CA 0.422 62.343 62.100 -0.299 0.000 0.880 76 T CB -0.520 68.342 68.868 -0.009 0.000 1.246 76 T HN 1.244 nan 8.240 nan 0.000 0.523 77 C N 1.753 120.753 119.300 -0.499 0.000 2.485 77 C HA -0.165 4.295 4.460 0.001 0.000 0.285 77 C C 1.031 176.084 174.990 0.106 0.000 0.796 77 C CA -0.531 58.460 59.018 -0.044 0.000 2.852 77 C CB -2.761 25.015 27.740 0.061 0.000 1.629 77 C HN 0.642 nan 8.230 nan 0.000 0.379 78 F N 3.253 123.250 119.950 0.079 0.000 2.087 78 F HA -0.218 4.310 4.527 0.001 0.000 0.299 78 F C 1.972 177.643 175.800 -0.215 0.000 1.100 78 F CA 2.730 60.592 58.000 -0.230 0.000 1.226 78 F CB -0.047 38.655 39.000 -0.497 0.000 0.983 78 F HN 0.834 nan 8.300 nan 0.000 0.479 79 Q N -0.414 119.388 119.800 0.003 0.000 2.368 79 Q HA -0.118 4.223 4.340 0.001 0.000 0.210 79 Q C 2.097 178.023 176.000 -0.123 0.000 0.982 79 Q CA 1.478 57.246 55.803 -0.057 0.000 0.884 79 Q CB -0.462 28.299 28.738 0.039 0.000 0.933 79 Q HN 0.411 nan 8.270 nan 0.000 0.460 80 V N -1.071 118.777 119.914 -0.110 0.000 2.490 80 V HA 0.116 4.236 4.120 0.001 0.000 0.238 80 V C 0.631 176.634 176.094 -0.153 0.000 1.056 80 V CA 0.750 62.993 62.300 -0.095 0.000 1.075 80 V CB 0.214 32.016 31.823 -0.035 0.000 0.746 80 V HN 0.164 nan 8.190 nan 0.000 0.479 81 L N -0.127 120.991 121.223 -0.175 0.000 2.409 81 L HA 0.735 5.075 4.340 0.001 0.000 0.272 81 L C -0.185 176.485 176.870 -0.333 0.000 0.980 81 L CA -0.491 54.233 54.840 -0.193 0.000 0.826 81 L CB 1.850 43.869 42.059 -0.067 0.000 1.268 81 L HN 0.227 nan 8.230 nan 0.000 0.407 82 A N 2.859 125.351 122.820 -0.547 0.000 2.249 82 A HA 0.801 5.121 4.320 0.001 0.000 0.281 82 A C -1.237 176.193 177.584 -0.256 0.000 1.127 82 A CA 0.050 51.529 52.037 -0.930 0.000 0.833 82 A CB 0.623 19.002 19.000 -1.035 0.000 1.140 82 A HN 0.671 nan 8.150 nan 0.000 0.502 83 Y N -4.224 116.102 120.300 0.043 0.000 2.604 83 Y HA 0.479 5.030 4.550 0.001 0.000 0.331 83 Y C 0.232 176.265 175.900 0.222 0.000 1.158 83 Y CA -0.838 57.337 58.100 0.124 0.000 1.056 83 Y CB 0.496 39.036 38.460 0.133 0.000 1.330 83 Y HN 0.681 nan 8.280 nan 0.000 0.457 84 E N 0.909 121.298 120.200 0.314 0.000 2.110 84 E HA -0.084 4.267 4.350 0.001 0.000 0.193 84 E C -1.198 175.558 176.600 0.259 0.000 0.988 84 E CA 1.475 58.014 56.400 0.232 0.000 0.804 84 E CB -0.829 28.961 29.700 0.151 0.000 0.745 84 E HN 0.570 nan 8.360 nan 0.000 0.458 85 P HA -0.190 nan 4.420 nan 0.000 0.216 85 P C 1.003 178.471 177.300 0.280 0.000 1.150 85 P CA 1.073 64.327 63.100 0.258 0.000 0.837 85 P CB -0.088 31.754 31.700 0.237 0.000 0.786 86 Y N 0.068 120.504 120.300 0.226 0.000 2.114 86 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 86 Y C 2.181 178.021 175.900 -0.100 0.000 1.143 86 Y CA 0.908 58.983 58.100 -0.042 0.000 1.135 86 Y CB -0.795 37.383 38.460 -0.471 0.000 0.980 86 Y HN -0.211 nan 8.280 nan 0.000 0.499 87 L N 1.050 122.452 121.223 0.299 0.000 2.012 87 L HA -0.242 4.098 4.340 0.001 0.000 0.210 87 L C 2.021 178.967 176.870 0.127 0.000 1.073 87 L CA 2.196 57.159 54.840 0.205 0.000 0.748 87 L CB -0.777 41.389 42.059 0.178 0.000 0.891 87 L HN 0.336 nan 8.230 nan 0.000 0.431 88 E N -0.702 119.567 120.200 0.114 0.000 2.077 88 E HA -0.251 4.099 4.350 0.001 0.000 0.193 88 E C 2.145 178.765 176.600 0.035 0.000 0.989 88 E CA 1.347 57.787 56.400 0.067 0.000 0.800 88 E CB -0.396 29.342 29.700 0.064 0.000 0.746 88 E HN 0.431 nan 8.360 nan 0.000 0.452 89 L N 1.021 122.258 121.223 0.024 0.000 2.056 89 L HA -0.143 4.198 4.340 0.001 0.000 0.207 89 L C 2.230 179.078 176.870 -0.036 0.000 1.078 89 L CA 1.568 56.394 54.840 -0.024 0.000 0.749 89 L CB -0.561 41.470 42.059 -0.046 0.000 0.901 89 L HN 0.184 nan 8.230 nan 0.000 0.433 90 C N -0.029 119.261 119.300 -0.016 0.000 2.398 90 C HA -0.202 4.259 4.460 0.001 0.000 0.276 90 C C 2.584 177.579 174.990 0.009 0.000 1.222 90 C CA 1.247 60.269 59.018 0.007 0.000 1.746 90 C CB -1.002 26.773 27.740 0.057 0.000 2.039 90 C HN 0.603 nan 8.230 nan 0.000 0.470 91 E N 0.406 120.617 120.200 0.020 0.000 2.058 91 E HA -0.189 4.161 4.350 0.001 0.000 0.194 91 E C 2.060 178.652 176.600 -0.012 0.000 0.997 91 E CA 1.244 57.651 56.400 0.012 0.000 0.801 91 E CB -0.144 29.569 29.700 0.022 0.000 0.746 91 E HN 0.538 nan 8.360 nan 0.000 0.450 92 I N 0.741 121.298 120.570 -0.023 0.000 2.226 92 I HA -0.238 3.933 4.170 0.001 0.000 0.245 92 I C 2.295 178.370 176.117 -0.070 0.000 1.100 92 I CA 1.231 62.505 61.300 -0.042 0.000 1.374 92 I CB -0.879 37.092 38.000 -0.048 0.000 1.057 92 I HN 0.230 nan 8.210 nan 0.000 0.413 93 M N 0.389 119.931 119.600 -0.096 0.000 2.159 93 M HA -0.174 4.306 4.480 0.001 0.000 0.263 93 M C 1.920 178.157 176.300 -0.105 0.000 1.063 93 M CA 1.422 56.633 55.300 -0.149 0.000 1.110 93 M CB -1.824 30.649 32.600 -0.211 0.000 1.374 93 M HN 0.357 nan 8.290 nan 0.000 0.411 94 N N -0.113 118.554 118.700 -0.054 0.000 2.205 94 N HA -0.198 4.542 4.740 0.001 0.000 0.186 94 N C 1.737 177.209 175.510 -0.062 0.000 1.015 94 N CA 1.065 54.093 53.050 -0.037 0.000 0.862 94 N CB -0.053 38.432 38.487 -0.004 0.000 0.986 94 N HN 0.529 nan 8.380 nan 0.000 0.429 95 Q N 0.301 120.065 119.800 -0.060 0.000 2.096 95 Q HA 0.044 4.385 4.340 0.001 0.000 0.197 95 Q C 1.623 177.579 176.000 -0.073 0.000 0.964 95 Q CA 0.723 56.489 55.803 -0.063 0.000 0.838 95 Q CB 0.282 28.993 28.738 -0.045 0.000 0.906 95 Q HN 0.229 nan 8.270 nan 0.000 0.444 96 K N 0.263 120.621 120.400 -0.070 0.000 2.137 96 K HA 0.066 4.387 4.320 0.001 0.000 0.202 96 K C 0.590 177.163 176.600 -0.045 0.000 1.052 96 K CA 0.312 56.577 56.287 -0.037 0.000 0.961 96 K CB 0.086 32.582 32.500 -0.007 0.000 0.741 96 K HN 0.028 nan 8.250 nan 0.000 0.452 97 V N 5.733 125.534 119.914 -0.188 0.000 2.529 97 V HA 0.017 4.137 4.120 0.001 0.000 0.292 97 V C -2.030 173.928 176.094 -0.227 0.000 1.028 97 V CA -1.324 60.741 62.300 -0.392 0.000 1.074 97 V CB 0.510 32.038 31.823 -0.492 0.000 0.958 97 V HN 0.170 nan 8.190 nan 0.000 0.481 98 P HA 0.261 nan 4.420 nan 0.000 0.264 98 P C 0.054 177.204 177.300 -0.249 0.000 1.183 98 P CA 0.521 63.532 63.100 -0.148 0.000 0.763 98 P CB 0.735 32.394 31.700 -0.068 0.000 0.807 99 G N 2.807 111.378 108.800 -0.382 0.000 2.158 99 G HA2 0.149 4.109 3.960 0.001 0.000 0.238 99 G HA3 0.149 4.109 3.960 0.001 0.000 0.238 99 G C -0.087 174.306 174.900 -0.845 0.000 1.723 99 G CA -0.436 44.146 45.100 -0.864 0.000 0.911 99 G HN 0.496 nan 8.290 nan 0.000 0.741 100 D N 0.106 120.071 120.400 -0.726 0.000 2.340 100 D HA 0.177 4.818 4.640 0.001 0.000 0.220 100 D C 0.782 176.926 176.300 -0.261 0.000 1.039 100 D CA 0.117 53.900 54.000 -0.361 0.000 0.866 100 D CB -0.206 40.502 40.800 -0.154 0.000 0.913 100 D HN 0.412 nan 8.370 nan 0.000 0.523 101 F N 0.179 120.119 119.950 -0.017 0.000 2.411 101 F HA 0.769 5.297 4.527 0.001 0.000 0.324 101 F C 0.550 176.341 175.800 -0.016 0.000 1.086 101 F CA -2.335 55.656 58.000 -0.015 0.000 1.028 101 F CB 0.184 39.175 39.000 -0.015 0.000 1.284 101 F HN -0.079 nan 8.300 nan 0.000 0.501 102 A N 1.443 124.411 122.820 0.248 0.000 2.440 102 A HA 0.473 4.794 4.320 0.001 0.000 0.251 102 A C -0.167 177.554 177.584 0.229 0.000 1.089 102 A CA -0.602 51.526 52.037 0.151 0.000 0.779 102 A CB -0.085 18.973 19.000 0.097 0.000 1.022 102 A HN 0.806 nan 8.150 nan 0.000 0.492 103 K N 1.363 121.848 120.400 0.142 0.000 2.350 103 K HA 0.627 4.947 4.320 0.001 0.000 0.241 103 K C -0.861 175.787 176.600 0.079 0.000 0.994 103 K CA -0.800 55.572 56.287 0.143 0.000 0.839 103 K CB 2.217 34.788 32.500 0.117 0.000 1.244 103 K HN 0.666 nan 8.250 nan 0.000 0.443 104 K N 0.534 120.977 120.400 0.071 0.000 2.435 104 K HA 0.442 4.762 4.320 0.001 0.000 0.251 104 K C -1.205 175.432 176.600 0.062 0.000 0.954 104 K CA -0.728 55.594 56.287 0.058 0.000 0.820 104 K CB 2.470 34.999 32.500 0.050 0.000 1.292 104 K HN 0.467 nan 8.250 nan 0.000 0.436 105 T N 1.864 116.458 114.554 0.068 0.000 2.848 105 T HA 0.369 4.720 4.350 0.001 0.000 0.285 105 T C -1.334 173.406 174.700 0.066 0.000 0.995 105 T CA -0.670 61.478 62.100 0.081 0.000 0.970 105 T CB 1.050 69.978 68.868 0.100 0.000 0.976 105 T HN 0.350 nan 8.240 nan 0.000 0.441 106 L N 4.386 125.629 121.223 0.033 0.000 2.307 106 L HA 0.704 5.044 4.340 0.001 0.000 0.284 106 L C -1.436 175.383 176.870 -0.085 0.000 1.023 106 L CA -0.458 54.392 54.840 0.017 0.000 0.810 106 L CB 0.644 42.705 42.059 0.002 0.000 1.231 106 L HN 0.585 nan 8.230 nan 0.000 0.423 107 L N 6.095 127.216 121.223 -0.171 0.000 2.317 107 L HA 0.733 5.074 4.340 0.001 0.000 0.281 107 L C 0.083 176.882 176.870 -0.119 0.000 1.024 107 L CA -0.763 53.899 54.840 -0.296 0.000 0.810 107 L CB 1.669 43.286 42.059 -0.736 0.000 1.240 107 L HN 0.704 nan 8.230 nan 0.000 0.427 108 V N -0.428 119.428 119.914 -0.096 0.000 4.665 108 V HA 0.580 4.701 4.120 0.001 0.000 0.293 108 V C 0.286 176.396 176.094 0.027 0.000 1.444 108 V CA -0.145 62.155 62.300 -0.000 0.000 0.868 108 V CB 1.444 33.257 31.823 -0.017 0.000 1.311 108 V HN 0.716 nan 8.190 nan 0.000 0.455 109 T N 0.430 115.018 114.554 0.055 0.000 3.125 109 T HA 0.258 4.608 4.350 0.001 0.000 0.252 109 T C 0.686 175.418 174.700 0.054 0.000 0.981 109 T CA 0.910 63.059 62.100 0.082 0.000 1.069 109 T CB 0.189 69.150 68.868 0.154 0.000 1.091 109 T HN 1.069 nan 8.240 nan 0.000 0.460 110 T N -0.723 113.857 114.554 0.043 0.000 2.950 110 T HA 0.624 4.975 4.350 0.001 0.000 0.288 110 T C 1.600 176.306 174.700 0.010 0.000 1.035 110 T CA -0.043 62.079 62.100 0.035 0.000 1.028 110 T CB 1.604 70.501 68.868 0.049 0.000 1.109 110 T HN 0.085 nan 8.240 nan 0.000 0.514 111 G N 0.838 109.652 108.800 0.023 0.000 2.442 111 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 111 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 111 G C 1.724 176.631 174.900 0.012 0.000 1.141 111 G CA 1.115 46.227 45.100 0.018 0.000 0.763 111 G HN 0.985 nan 8.290 nan 0.000 0.554 112 S N 0.626 116.337 115.700 0.020 0.000 2.382 112 S HA -0.074 4.396 4.470 0.001 0.000 0.228 112 S C 1.943 176.551 174.600 0.014 0.000 1.027 112 S CA 1.516 59.724 58.200 0.012 0.000 0.991 112 S CB -0.313 62.895 63.200 0.013 0.000 0.823 112 S HN 0.581 nan 8.310 nan 0.000 0.469 113 E N 1.795 122.002 120.200 0.011 0.000 2.072 113 E HA -0.033 4.318 4.350 0.001 0.000 0.191 113 E C 2.472 179.054 176.600 -0.030 0.000 0.985 113 E CA 0.931 57.333 56.400 0.002 0.000 0.801 113 E CB -0.422 29.285 29.700 0.012 0.000 0.750 113 E HN 0.678 nan 8.360 nan 0.000 0.452 114 A N 1.002 123.786 122.820 -0.060 0.000 1.883 114 A HA -0.172 4.149 4.320 0.001 0.000 0.217 114 A C 2.509 180.055 177.584 -0.065 0.000 1.186 114 A CA 1.399 53.370 52.037 -0.110 0.000 0.624 114 A CB -0.740 18.150 19.000 -0.184 0.000 0.822 114 A HN 0.122 nan 8.150 nan 0.000 0.444 115 V N 0.232 120.130 119.914 -0.026 0.000 2.343 115 V HA -0.227 3.893 4.120 0.001 0.000 0.247 115 V C 2.517 178.611 176.094 -0.000 0.000 1.051 115 V CA 2.031 64.326 62.300 -0.009 0.000 1.036 115 V CB -0.812 31.019 31.823 0.013 0.000 0.654 115 V HN 0.531 nan 8.190 nan 0.000 0.451 116 E N 0.555 120.761 120.200 0.009 0.000 2.049 116 E HA -0.233 4.117 4.350 0.001 0.000 0.198 116 E C 2.127 178.696 176.600 -0.051 0.000 1.007 116 E CA 1.501 57.898 56.400 -0.005 0.000 0.809 116 E CB -0.433 29.269 29.700 0.003 0.000 0.749 116 E HN 0.615 nan 8.360 nan 0.000 0.450 117 N N 0.473 119.147 118.700 -0.044 0.000 2.244 117 N HA -0.094 4.646 4.740 0.001 0.000 0.183 117 N C 1.804 177.285 175.510 -0.050 0.000 1.016 117 N CA 1.026 54.046 53.050 -0.050 0.000 0.866 117 N CB -0.120 38.340 38.487 -0.044 0.000 0.980 117 N HN 0.100 nan 8.380 nan 0.000 0.430 118 A N 0.948 123.740 122.820 -0.046 0.000 1.902 118 A HA -0.080 4.240 4.320 0.001 0.000 0.217 118 A C 2.531 180.096 177.584 -0.032 0.000 1.181 118 A CA 1.195 53.210 52.037 -0.035 0.000 0.623 118 A CB -0.705 18.279 19.000 -0.028 0.000 0.818 118 A HN 0.095 nan 8.150 nan 0.000 0.443 119 V N 0.189 120.081 119.914 -0.037 0.000 2.358 119 V HA -0.254 3.866 4.120 0.001 0.000 0.246 119 V C 2.447 178.491 176.094 -0.084 0.000 1.047 119 V CA 2.262 64.536 62.300 -0.044 0.000 1.035 119 V CB -0.642 31.156 31.823 -0.041 0.000 0.658 119 V HN 0.538 nan 8.190 nan 0.000 0.452 120 K N -0.149 120.187 120.400 -0.107 0.000 2.032 120 K HA -0.141 4.180 4.320 0.001 0.000 0.209 120 K C 2.070 178.633 176.600 -0.063 0.000 1.048 120 K CA 1.706 57.933 56.287 -0.101 0.000 0.927 120 K CB -0.365 32.080 32.500 -0.092 0.000 0.712 120 K HN 0.378 nan 8.250 nan 0.000 0.441 121 I N 1.104 121.645 120.570 -0.048 0.000 2.226 121 I HA -0.285 3.886 4.170 0.001 0.000 0.245 121 I C 2.514 178.611 176.117 -0.033 0.000 1.100 121 I CA 1.139 62.418 61.300 -0.035 0.000 1.374 121 I CB -0.337 37.646 38.000 -0.029 0.000 1.057 121 I HN 0.158 nan 8.210 nan 0.000 0.413 122 A N 0.704 123.506 122.820 -0.030 0.000 1.933 122 A HA -0.190 4.130 4.320 0.001 0.000 0.218 122 A C 2.375 179.945 177.584 -0.022 0.000 1.175 122 A CA 1.403 53.427 52.037 -0.021 0.000 0.628 122 A CB -0.503 18.493 19.000 -0.006 0.000 0.814 122 A HN 0.317 nan 8.150 nan 0.000 0.444 123 R N -0.525 119.957 120.500 -0.030 0.000 2.066 123 R HA -0.046 4.294 4.340 0.001 0.000 0.232 123 R C 2.475 178.756 176.300 -0.031 0.000 1.131 123 R CA 1.228 57.310 56.100 -0.030 0.000 0.955 123 R CB -0.455 29.816 30.300 -0.047 0.000 0.851 123 R HN 0.492 nan 8.270 nan 0.000 0.432 124 A N 1.101 123.901 122.820 -0.034 0.000 1.969 124 A HA -0.065 4.256 4.320 0.001 0.000 0.218 124 A C 2.307 179.875 177.584 -0.028 0.000 1.169 124 A CA 1.601 53.619 52.037 -0.030 0.000 0.635 124 A CB -0.490 18.493 19.000 -0.029 0.000 0.810 124 A HN 0.399 nan 8.150 nan 0.000 0.445 125 A N -0.480 122.322 122.820 -0.030 0.000 1.897 125 A HA -0.022 4.299 4.320 0.001 0.000 0.215 125 A C 2.349 179.914 177.584 -0.031 0.000 1.181 125 A CA 2.228 54.246 52.037 -0.032 0.000 0.620 125 A CB -0.985 17.993 19.000 -0.037 0.000 0.821 125 A HN 0.737 nan 8.150 nan 0.000 0.443 126 T N -4.141 110.396 114.554 -0.027 0.000 3.065 126 T HA 0.166 4.517 4.350 0.001 0.000 0.252 126 T C 0.587 175.272 174.700 -0.026 0.000 1.099 126 T CA 0.610 62.694 62.100 -0.026 0.000 1.063 126 T CB -0.305 68.552 68.868 -0.019 0.000 0.948 126 T HN 0.451 nan 8.240 nan 0.000 0.506 127 K N 1.116 121.501 120.400 -0.025 0.000 3.150 127 K HA -0.153 4.168 4.320 0.001 0.000 0.267 127 K C -0.528 176.057 176.600 -0.025 0.000 1.028 127 K CA 0.365 56.637 56.287 -0.025 0.000 0.753 127 K CB -1.181 31.304 32.500 -0.025 0.000 1.288 127 K HN 0.583 nan 8.250 nan 0.000 0.473 128 R N -1.086 119.401 120.500 -0.021 0.000 2.795 128 R HA 0.368 4.709 4.340 0.001 0.000 0.275 128 R C 0.407 176.702 176.300 -0.007 0.000 0.981 128 R CA -0.796 55.293 56.100 -0.018 0.000 0.917 128 R CB 1.616 31.907 30.300 -0.016 0.000 1.202 128 R HN -0.054 nan 8.270 nan 0.000 0.469 129 S N -0.296 115.403 115.700 -0.003 0.000 2.505 129 S HA 0.133 4.603 4.470 0.001 0.000 0.216 129 S C 0.703 175.356 174.600 0.087 0.000 1.018 129 S CA -0.013 58.199 58.200 0.020 0.000 0.911 129 S CB 0.844 64.044 63.200 0.001 0.000 0.818 129 S HN 0.732 nan 8.310 nan 0.000 0.497 130 G N 1.733 110.594 108.800 0.103 0.000 2.504 130 G HA2 0.521 4.482 3.960 0.001 0.000 0.288 130 G HA3 0.521 4.482 3.960 0.001 0.000 0.288 130 G C -0.330 174.702 174.900 0.219 0.000 1.182 130 G CA -0.212 45.024 45.100 0.226 0.000 0.894 130 G HN 0.296 nan 8.290 nan 0.000 0.521 131 T N -2.143 112.577 114.554 0.277 0.000 2.883 131 T HA 0.685 5.036 4.350 0.001 0.000 0.301 131 T C -0.637 174.178 174.700 0.192 0.000 1.158 131 T CA -0.747 61.475 62.100 0.203 0.000 1.007 131 T CB 1.646 70.633 68.868 0.198 0.000 1.186 131 T HN 0.386 nan 8.240 nan 0.000 0.499 132 I N 1.286 121.920 120.570 0.106 0.000 2.569 132 I HA 0.756 4.927 4.170 0.001 0.000 0.296 132 I C 0.081 176.169 176.117 -0.048 0.000 1.028 132 I CA -1.092 60.218 61.300 0.016 0.000 1.082 132 I CB 1.895 39.854 38.000 -0.069 0.000 1.264 132 I HN 1.077 nan 8.210 nan 0.000 0.429 133 A N 4.916 127.672 122.820 -0.107 0.000 2.532 133 A HA 0.868 5.188 4.320 0.001 0.000 0.290 133 A C -1.489 176.026 177.584 -0.114 0.000 1.143 133 A CA -0.428 51.615 52.037 0.009 0.000 0.728 133 A CB 1.206 20.253 19.000 0.078 0.000 1.317 133 A HN 0.467 nan 8.150 nan 0.000 0.414 134 F N 0.775 120.850 119.950 0.207 0.000 2.483 134 F HA 0.498 5.026 4.527 0.001 0.000 0.329 134 F C 1.359 177.242 175.800 0.138 0.000 1.064 134 F CA -0.068 58.054 58.000 0.205 0.000 0.986 134 F CB 1.759 40.980 39.000 0.369 0.000 1.218 134 F HN 0.588 nan 8.300 nan 0.000 0.484 135 S N 0.331 116.209 115.700 0.296 0.000 2.552 135 S HA 0.375 4.845 4.470 0.001 0.000 0.289 135 S C 1.028 175.706 174.600 0.130 0.000 1.304 135 S CA -0.094 58.204 58.200 0.163 0.000 1.063 135 S CB 0.478 63.758 63.200 0.134 0.000 0.848 135 S HN 1.533 nan 8.310 nan 0.000 0.499 136 G N 1.171 110.001 108.800 0.050 0.000 2.168 136 G HA2 -0.077 3.883 3.960 0.001 0.000 0.263 136 G HA3 -0.077 3.883 3.960 0.001 0.000 0.263 136 G C 0.352 175.244 174.900 -0.013 0.000 0.977 136 G CA 0.124 45.223 45.100 -0.001 0.000 0.659 136 G HN 1.639 nan 8.290 nan 0.000 0.533 137 A N -0.636 122.192 122.820 0.014 0.000 2.386 137 A HA 0.646 4.967 4.320 0.001 0.000 0.248 137 A C -0.366 177.112 177.584 -0.178 0.000 1.082 137 A CA 0.277 52.259 52.037 -0.091 0.000 0.789 137 A CB 0.642 19.678 19.000 0.061 0.000 1.025 137 A HN 1.479 nan 8.150 nan 0.000 0.490 138 Y N 0.854 120.840 120.300 -0.524 0.000 2.354 138 Y HA 0.497 5.048 4.550 0.001 0.000 0.330 138 Y C 0.101 175.618 175.900 -0.639 0.000 1.011 138 Y CA -0.565 57.267 58.100 -0.448 0.000 1.099 138 Y CB 1.409 39.687 38.460 -0.303 0.000 1.179 138 Y HN 0.778 nan 8.280 nan 0.000 0.442 139 H N 3.530 122.146 119.070 -0.757 0.000 3.398 139 H HA 0.482 5.039 4.556 0.001 0.000 0.260 139 H C 0.529 175.561 175.328 -0.493 0.000 1.189 139 H CA 0.385 56.173 56.048 -0.434 0.000 1.145 139 H CB 1.254 30.895 29.762 -0.202 0.000 1.599 139 H HN 0.846 nan 8.280 nan 0.000 0.615 140 G N 0.747 109.038 108.800 -0.849 0.000 2.353 140 G HA2 -0.050 3.911 3.960 0.001 0.000 0.424 140 G HA3 -0.050 3.911 3.960 0.001 0.000 0.424 140 G C -0.481 174.227 174.900 -0.319 0.000 1.320 140 G CA -1.003 43.852 45.100 -0.407 0.000 0.995 140 G HN 0.141 nan 8.290 nan 0.000 0.580 141 R N -0.115 120.324 120.500 -0.102 0.000 2.546 141 R HA 0.292 4.633 4.340 0.001 0.000 0.320 141 R C 1.121 177.415 176.300 -0.009 0.000 1.021 141 R CA 0.466 56.542 56.100 -0.039 0.000 1.088 141 R CB 0.653 30.972 30.300 0.031 0.000 1.278 141 R HN 0.779 nan 8.270 nan 0.000 0.557 142 T N -3.258 111.302 114.554 0.011 0.000 2.874 142 T HA 0.124 4.475 4.350 0.001 0.000 0.281 142 T C 1.015 175.766 174.700 0.085 0.000 0.994 142 T CA -0.516 61.630 62.100 0.076 0.000 1.015 142 T CB 1.255 70.184 68.868 0.102 0.000 1.028 142 T HN 0.102 nan 8.240 nan 0.000 0.523 143 H N -0.545 118.552 119.070 0.047 0.000 2.289 143 H HA -0.064 4.492 4.556 0.001 0.000 0.296 143 H C 1.653 177.002 175.328 0.035 0.000 1.091 143 H CA 2.721 58.793 56.048 0.039 0.000 1.274 143 H CB -0.493 29.300 29.762 0.051 0.000 1.364 143 H HN 0.752 nan 8.280 nan 0.000 0.490 144 Y N 1.002 121.368 120.300 0.109 0.000 2.200 144 Y HA -0.222 4.329 4.550 0.001 0.000 0.290 144 Y C 2.664 178.564 175.900 -0.000 0.000 1.137 144 Y CA 1.776 59.899 58.100 0.038 0.000 1.163 144 Y CB -0.341 38.130 38.460 0.019 0.000 0.988 144 Y HN 0.354 nan 8.280 nan 0.000 0.518 145 T N -1.995 112.604 114.554 0.074 0.000 2.995 145 T HA -0.119 4.232 4.350 0.001 0.000 0.269 145 T C 1.879 176.508 174.700 -0.118 0.000 1.091 145 T CA 1.186 63.272 62.100 -0.024 0.000 1.128 145 T CB -0.618 68.241 68.868 -0.015 0.000 0.891 145 T HN 0.359 nan 8.240 nan 0.000 0.492 146 L N 0.366 121.526 121.223 -0.105 0.000 2.240 146 L HA 0.188 4.528 4.340 0.001 0.000 0.211 146 L C 3.124 179.929 176.870 -0.109 0.000 1.106 146 L CA 0.826 55.603 54.840 -0.105 0.000 0.793 146 L CB -0.520 41.494 42.059 -0.075 0.000 0.927 146 L HN 0.377 nan 8.230 nan 0.000 0.446 147 A N 0.099 122.813 122.820 -0.175 0.000 1.897 147 A HA -0.096 4.224 4.320 0.001 0.000 0.215 147 A C 2.182 179.637 177.584 -0.215 0.000 1.181 147 A CA 0.982 52.884 52.037 -0.225 0.000 0.620 147 A CB -0.494 18.285 19.000 -0.367 0.000 0.821 147 A HN 0.312 nan 8.150 nan 0.000 0.443 148 L N -0.016 121.062 121.223 -0.243 0.000 2.083 148 L HA -0.086 4.254 4.340 0.001 0.000 0.209 148 L C 0.822 177.750 176.870 0.096 0.000 1.083 148 L CA 0.689 55.473 54.840 -0.094 0.000 0.752 148 L CB -0.938 41.061 42.059 -0.100 0.000 0.899 148 L HN 0.185 nan 8.230 nan 0.000 0.433 149 T N 0.738 115.299 114.554 0.011 0.000 2.867 149 T HA 0.129 4.480 4.350 0.001 0.000 0.297 149 T C 0.802 175.514 174.700 0.021 0.000 0.989 149 T CA 0.144 62.214 62.100 -0.050 0.000 1.159 149 T CB 0.832 69.588 68.868 -0.187 0.000 0.928 149 T HN 0.375 nan 8.240 nan 0.000 0.538 150 G N 3.234 112.061 108.800 0.045 0.000 3.636 150 G HA2 0.427 4.388 3.960 0.001 0.000 0.260 150 G HA3 0.427 4.388 3.960 0.001 0.000 0.260 150 G C -0.035 174.903 174.900 0.064 0.000 1.014 150 G CA -0.384 44.747 45.100 0.051 0.000 1.797 150 G HN 0.639 nan 8.290 nan 0.000 0.637 151 K N 1.035 121.497 120.400 0.103 0.000 2.579 151 K HA 0.207 4.528 4.320 0.001 0.000 0.283 151 K C 0.192 176.876 176.600 0.141 0.000 1.069 151 K CA -0.635 55.728 56.287 0.126 0.000 0.977 151 K CB 0.985 33.636 32.500 0.251 0.000 1.334 151 K HN -0.074 nan 8.250 nan 0.000 0.462 152 V N 1.960 121.900 119.914 0.043 0.000 2.346 152 V HA -0.019 4.101 4.120 0.001 0.000 0.244 152 V C 0.707 176.782 176.094 -0.031 0.000 1.037 152 V CA 1.033 63.346 62.300 0.022 0.000 1.029 152 V CB -0.394 31.429 31.823 -0.000 0.000 0.663 152 V HN 0.728 nan 8.190 nan 0.000 0.454 153 N N 0.989 119.639 118.700 -0.083 0.000 2.419 153 N HA 0.252 4.993 4.740 0.001 0.000 0.277 153 N C -1.727 173.582 175.510 -0.336 0.000 1.006 153 N CA -1.924 51.039 53.050 -0.145 0.000 0.923 153 N CB 2.002 40.448 38.487 -0.068 0.000 1.140 153 N HN 0.018 nan 8.380 nan 0.000 0.488 154 P HA 0.033 nan 4.420 nan 0.000 0.264 154 P C 0.560 177.762 177.300 -0.164 0.000 1.259 154 P CA 0.408 63.344 63.100 -0.273 0.000 0.841 154 P CB 0.144 31.712 31.700 -0.220 0.000 1.232 155 Y N 2.140 122.464 120.300 0.039 0.000 2.132 155 Y HA -0.225 4.325 4.550 0.001 0.000 0.280 155 Y C 1.964 177.862 175.900 -0.004 0.000 1.193 155 Y CA 1.423 59.550 58.100 0.045 0.000 1.157 155 Y CB -0.884 37.634 38.460 0.096 0.000 0.966 155 Y HN 0.132 nan 8.280 nan 0.000 0.511 156 S N -1.596 114.166 115.700 0.103 0.000 2.937 156 S HA 0.590 5.061 4.470 0.001 0.000 0.252 156 S C 0.255 174.849 174.600 -0.010 0.000 1.022 156 S CA -0.352 57.859 58.200 0.019 0.000 1.079 156 S CB 0.042 63.241 63.200 -0.002 0.000 1.035 156 S HN 0.323 nan 8.310 nan 0.000 0.594 157 A N 1.159 123.970 122.820 -0.015 0.000 2.511 157 A HA 0.563 4.883 4.320 0.001 0.000 0.242 157 A C 1.628 179.200 177.584 -0.020 0.000 1.069 157 A CA 0.456 52.477 52.037 -0.025 0.000 0.763 157 A CB -0.909 18.066 19.000 -0.042 0.000 1.001 157 A HN 1.641 nan 8.150 nan 0.000 0.498 158 G N 1.321 110.111 108.800 -0.017 0.000 2.189 158 G HA2 -0.331 3.629 3.960 0.001 0.000 0.267 158 G HA3 -0.331 3.629 3.960 0.001 0.000 0.267 158 G C 0.709 175.604 174.900 -0.008 0.000 0.975 158 G CA 1.081 46.174 45.100 -0.012 0.000 0.644 158 G HN 0.730 nan 8.290 nan 0.000 0.537 159 M N 0.549 120.141 119.600 -0.013 0.000 2.495 159 M HA 0.429 4.910 4.480 0.001 0.000 0.237 159 M C 1.455 177.757 176.300 0.002 0.000 1.131 159 M CA 1.142 56.436 55.300 -0.011 0.000 1.032 159 M CB 0.395 32.970 32.600 -0.041 0.000 1.513 159 M HN 1.365 nan 8.290 nan 0.000 0.488 160 G N 1.064 109.863 108.800 -0.001 0.000 2.685 160 G HA2 -0.186 3.774 3.960 0.001 0.000 0.387 160 G HA3 -0.186 3.774 3.960 0.001 0.000 0.387 160 G C -0.782 174.118 174.900 -0.000 0.000 1.324 160 G CA -1.135 43.968 45.100 0.005 0.000 0.878 160 G HN 0.203 nan 8.290 nan 0.000 0.527 161 L N 0.800 122.023 121.223 -0.001 0.000 2.416 161 L HA 0.331 4.672 4.340 0.001 0.000 0.272 161 L C 1.454 178.323 176.870 -0.000 0.000 1.161 161 L CA -0.673 54.159 54.840 -0.013 0.000 0.845 161 L CB 0.637 42.682 42.059 -0.025 0.000 1.119 161 L HN 0.525 nan 8.230 nan 0.000 0.464 162 M N 2.974 122.563 119.600 -0.018 0.000 2.114 162 M HA 0.294 4.774 4.480 0.001 0.000 0.293 162 M C -1.875 174.412 176.300 -0.022 0.000 1.201 162 M CA -1.997 53.303 55.300 -0.001 0.000 1.107 162 M CB -0.682 31.889 32.600 -0.048 0.000 1.405 162 M HN 0.248 nan 8.290 nan 0.000 0.486 163 P HA 0.011 nan 4.420 nan 0.000 0.263 163 P C 0.043 177.270 177.300 -0.122 0.000 1.168 163 P CA 0.351 63.441 63.100 -0.017 0.000 0.759 163 P CB 0.160 31.912 31.700 0.087 0.000 0.782 164 G N 1.094 109.790 108.800 -0.174 0.000 2.535 164 G HA2 0.163 4.123 3.960 0.001 0.000 0.282 164 G HA3 0.163 4.123 3.960 0.001 0.000 0.282 164 G C -0.474 174.259 174.900 -0.277 0.000 1.350 164 G CA -0.568 44.343 45.100 -0.316 0.000 1.039 164 G HN 0.789 nan 8.290 nan 0.000 0.509 165 H N -3.462 115.474 119.070 -0.223 0.000 2.791 165 H HA -0.142 4.415 4.556 0.001 0.000 0.302 165 H C -0.677 174.443 175.328 -0.346 0.000 1.198 165 H CA 0.064 55.967 56.048 -0.242 0.000 1.145 165 H CB -1.638 28.170 29.762 0.077 0.000 1.385 165 H HN 0.249 nan 8.280 nan 0.000 0.409 166 V N 1.563 121.145 119.914 -0.554 0.000 2.483 166 V HA 0.343 4.463 4.120 0.001 0.000 0.297 166 V C -0.281 175.431 176.094 -0.636 0.000 1.027 166 V CA -0.725 61.340 62.300 -0.391 0.000 0.855 166 V CB 0.987 32.607 31.823 -0.339 0.000 0.995 166 V HN 0.197 nan 8.190 nan 0.000 0.424 167 Y N 3.135 123.417 120.300 -0.030 0.000 2.420 167 Y HA 0.760 5.310 4.550 0.001 0.000 0.334 167 Y C 0.304 176.140 175.900 -0.108 0.000 1.094 167 Y CA -0.945 57.122 58.100 -0.055 0.000 1.126 167 Y CB 1.368 39.799 38.460 -0.047 0.000 1.217 167 Y HN 0.504 nan 8.280 nan 0.000 0.462 168 R N 1.685 122.190 120.500 0.009 0.000 2.294 168 R HA 0.787 5.128 4.340 0.001 0.000 0.319 168 R C -1.120 175.110 176.300 -0.116 0.000 0.984 168 R CA -0.369 55.693 56.100 -0.064 0.000 0.861 168 R CB 0.548 30.831 30.300 -0.030 0.000 1.104 168 R HN 0.822 nan 8.270 nan 0.000 0.451 169 A N 4.423 127.084 122.820 -0.265 0.000 2.322 169 A HA 0.630 4.950 4.320 0.001 0.000 0.327 169 A C -0.978 176.560 177.584 -0.076 0.000 1.134 169 A CA -0.853 51.000 52.037 -0.306 0.000 0.831 169 A CB 0.929 19.495 19.000 -0.725 0.000 1.288 169 A HN 0.660 nan 8.150 nan 0.000 0.472 170 L N 1.131 122.412 121.223 0.097 0.000 2.276 170 L HA 0.263 4.603 4.340 0.001 0.000 0.286 170 L C -0.558 176.574 176.870 0.436 0.000 1.061 170 L CA -0.415 54.561 54.840 0.226 0.000 0.807 170 L CB 0.567 42.695 42.059 0.116 0.000 1.177 170 L HN 0.739 nan 8.230 nan 0.000 0.429 171 Y N 6.162 126.643 120.300 0.302 0.000 2.442 171 Y HA 0.144 4.694 4.550 0.001 0.000 0.330 171 Y C -1.768 174.035 175.900 -0.162 0.000 1.129 171 Y CA -1.745 56.389 58.100 0.058 0.000 1.365 171 Y CB 0.640 39.109 38.460 0.014 0.000 1.233 171 Y HN 0.361 nan 8.280 nan 0.000 0.529 172 P HA 0.016 nan 4.420 nan 0.000 0.267 172 P C -0.861 176.252 177.300 -0.313 0.000 1.205 172 P CA 0.114 62.844 63.100 -0.616 0.000 0.765 172 P CB 0.685 31.710 31.700 -1.126 0.000 0.828 173 C N 6.275 125.470 119.300 -0.175 0.000 3.280 173 C HA 0.280 4.741 4.460 0.001 0.000 0.334 173 C C -1.797 173.140 174.990 -0.089 0.000 0.977 173 C CA -1.272 57.660 59.018 -0.144 0.000 1.264 173 C CB 0.095 27.698 27.740 -0.228 0.000 1.688 173 C HN 0.370 nan 8.230 nan 0.000 0.592 174 P HA -0.116 nan 4.420 nan 0.000 0.218 174 P C 1.661 178.930 177.300 -0.052 0.000 1.148 174 P CA 0.848 63.921 63.100 -0.046 0.000 0.822 174 P CB 0.115 31.794 31.700 -0.034 0.000 0.784 175 L N -0.931 120.253 121.223 -0.064 0.000 2.189 175 L HA -0.167 4.173 4.340 0.001 0.000 0.214 175 L C 1.116 177.820 176.870 -0.276 0.000 1.097 175 L CA 2.073 56.841 54.840 -0.119 0.000 0.764 175 L CB -1.100 40.921 42.059 -0.063 0.000 0.900 175 L HN 0.164 nan 8.230 nan 0.000 0.436 176 H N -1.124 117.953 119.070 0.013 0.000 2.467 176 H HA 0.391 4.947 4.556 0.001 0.000 0.275 176 H C 1.389 176.715 175.328 -0.005 0.000 1.131 176 H CA 0.376 56.438 56.048 0.023 0.000 0.989 176 H CB 0.086 29.869 29.762 0.036 0.000 1.696 176 H HN 0.340 nan 8.280 nan 0.000 0.574 177 G N 1.269 110.096 108.800 0.045 0.000 2.184 177 G HA2 -0.257 3.703 3.960 0.001 0.000 0.264 177 G HA3 -0.257 3.703 3.960 0.001 0.000 0.264 177 G C 0.207 175.118 174.900 0.017 0.000 0.975 177 G CA -0.009 45.105 45.100 0.024 0.000 0.642 177 G HN 0.275 nan 8.290 nan 0.000 0.536 178 I N 2.682 123.258 120.570 0.010 0.000 2.306 178 I HA 0.365 4.535 4.170 0.001 0.000 0.288 178 I C 1.206 177.296 176.117 -0.044 0.000 1.036 178 I CA -0.547 60.748 61.300 -0.008 0.000 1.221 178 I CB 0.350 38.345 38.000 -0.008 0.000 1.385 178 I HN 0.360 nan 8.210 nan 0.000 0.472 179 S N 4.642 120.326 115.700 -0.027 0.000 2.624 179 S HA 0.259 4.729 4.470 0.001 0.000 0.263 179 S C 0.977 175.547 174.600 -0.050 0.000 1.287 179 S CA -0.459 57.722 58.200 -0.032 0.000 0.990 179 S CB 1.533 64.732 63.200 -0.002 0.000 0.950 179 S HN 0.586 nan 8.310 nan 0.000 0.561 180 E N 0.377 120.556 120.200 -0.034 0.000 2.106 180 E HA -0.146 4.205 4.350 0.001 0.000 0.192 180 E C 1.109 177.786 176.600 0.129 0.000 0.984 180 E CA 1.255 57.664 56.400 0.015 0.000 0.806 180 E CB -0.160 29.610 29.700 0.116 0.000 0.750 180 E HN 0.638 nan 8.360 nan 0.000 0.458 181 D N 0.868 121.325 120.400 0.094 0.000 2.144 181 D HA -0.136 4.504 4.640 0.001 0.000 0.199 181 D C 1.472 177.832 176.300 0.101 0.000 0.984 181 D CA 0.893 54.956 54.000 0.105 0.000 0.834 181 D CB -0.209 40.633 40.800 0.070 0.000 0.955 181 D HN 0.112 nan 8.370 nan 0.000 0.465 182 D N 0.447 120.887 120.400 0.066 0.000 2.117 182 D HA -0.096 4.544 4.640 0.001 0.000 0.197 182 D C 2.020 178.370 176.300 0.082 0.000 0.987 182 D CA 1.185 55.221 54.000 0.059 0.000 0.829 182 D CB -0.273 40.547 40.800 0.033 0.000 0.961 182 D HN 0.132 nan 8.370 nan 0.000 0.460 183 A N 1.434 124.305 122.820 0.085 0.000 1.865 183 A HA -0.166 4.154 4.320 0.001 0.000 0.217 183 A C 2.226 179.966 177.584 0.260 0.000 1.191 183 A CA 1.041 53.170 52.037 0.153 0.000 0.623 183 A CB -0.601 18.395 19.000 -0.006 0.000 0.826 183 A HN 0.119 nan 8.150 nan 0.000 0.444 184 I N -0.050 120.703 120.570 0.305 0.000 2.286 184 I HA -0.220 3.951 4.170 0.001 0.000 0.248 184 I C 2.913 179.131 176.117 0.169 0.000 1.115 184 I CA 1.410 62.847 61.300 0.227 0.000 1.392 184 I CB -1.579 36.561 38.000 0.234 0.000 1.065 184 I HN 0.377 nan 8.210 nan 0.000 0.418 185 A N 1.101 124.030 122.820 0.182 0.000 1.972 185 A HA -0.203 4.117 4.320 0.001 0.000 0.219 185 A C 2.515 180.147 177.584 0.079 0.000 1.169 185 A CA 2.115 54.256 52.037 0.173 0.000 0.635 185 A CB -0.755 18.311 19.000 0.110 0.000 0.810 185 A HN 0.563 nan 8.150 nan 0.000 0.446 186 S N -0.114 115.606 115.700 0.034 0.000 2.423 186 S HA -0.083 4.387 4.470 0.001 0.000 0.231 186 S C 1.786 176.293 174.600 -0.155 0.000 1.014 186 S CA 1.348 59.529 58.200 -0.030 0.000 0.965 186 S CB -0.669 62.529 63.200 -0.004 0.000 0.785 186 S HN 0.506 nan 8.310 nan 0.000 0.495 187 I N 1.085 121.510 120.570 -0.241 0.000 2.333 187 I HA -0.093 4.078 4.170 0.001 0.000 0.246 187 I C 2.729 178.342 176.117 -0.839 0.000 1.106 187 I CA 1.117 62.081 61.300 -0.561 0.000 1.411 187 I CB -0.525 37.132 38.000 -0.572 0.000 1.082 187 I HN 0.324 nan 8.210 nan 0.000 0.420 188 H N 0.681 119.536 119.070 -0.358 0.000 2.421 188 H HA -0.135 4.422 4.556 0.001 0.000 0.298 188 H C 2.278 177.529 175.328 -0.129 0.000 1.087 188 H CA 1.244 57.178 56.048 -0.189 0.000 1.330 188 H CB -0.239 29.524 29.762 0.002 0.000 1.388 188 H HN 0.295 nan 8.280 nan 0.000 0.526 189 R N 0.780 121.262 120.500 -0.030 0.000 2.081 189 R HA -0.093 4.247 4.340 0.001 0.000 0.235 189 R C 2.347 178.610 176.300 -0.062 0.000 1.131 189 R CA 1.064 57.153 56.100 -0.018 0.000 0.960 189 R CB -0.174 30.116 30.300 -0.017 0.000 0.856 189 R HN 0.199 nan 8.270 nan 0.000 0.436 190 I N -0.000 120.465 120.570 -0.175 0.000 2.179 190 I HA -0.305 3.866 4.170 0.001 0.000 0.242 190 I C 1.959 178.018 176.117 -0.098 0.000 1.088 190 I CA 1.546 62.732 61.300 -0.189 0.000 1.357 190 I CB -0.356 37.461 38.000 -0.305 0.000 1.051 190 I HN 0.199 nan 8.210 nan 0.000 0.409 191 F N 0.869 120.731 119.950 -0.148 0.000 2.126 191 F HA -0.295 4.232 4.527 0.001 0.000 0.299 191 F C 2.664 178.402 175.800 -0.104 0.000 1.096 191 F CA 1.114 59.019 58.000 -0.157 0.000 1.255 191 F CB -0.281 38.627 39.000 -0.152 0.000 0.997 191 F HN 0.000 nan 8.300 nan 0.000 0.479 192 K N 0.586 121.068 120.400 0.137 0.000 2.103 192 K HA -0.084 4.237 4.320 0.001 0.000 0.204 192 K C 1.489 178.106 176.600 0.028 0.000 1.052 192 K CA 1.411 57.741 56.287 0.072 0.000 0.945 192 K CB -0.096 32.447 32.500 0.071 0.000 0.722 192 K HN 0.143 nan 8.250 nan 0.000 0.443 193 N N -0.503 118.203 118.700 0.010 0.000 2.432 193 N HA -0.014 4.727 4.740 0.001 0.000 0.174 193 N C 0.449 175.952 175.510 -0.011 0.000 1.037 193 N CA 0.934 53.986 53.050 0.004 0.000 0.892 193 N CB 0.474 38.967 38.487 0.011 0.000 1.049 193 N HN 0.228 nan 8.380 nan 0.000 0.442 194 D N -0.278 120.083 120.400 -0.064 0.000 2.461 194 D HA 0.221 4.862 4.640 0.001 0.000 0.266 194 D C -0.184 175.957 176.300 -0.265 0.000 1.085 194 D CA 0.290 54.225 54.000 -0.107 0.000 0.887 194 D CB 1.562 42.336 40.800 -0.043 0.000 1.309 194 D HN 0.037 nan 8.370 nan 0.000 0.498 195 A N 1.021 123.631 122.820 -0.349 0.000 2.466 195 A HA 0.632 4.953 4.320 0.001 0.000 0.284 195 A C -0.499 176.997 177.584 -0.146 0.000 1.049 195 A CA -0.450 51.380 52.037 -0.346 0.000 0.760 195 A CB 1.302 19.844 19.000 -0.763 0.000 1.274 195 A HN 0.066 nan 8.150 nan 0.000 0.412 196 A N 3.660 126.405 122.820 -0.125 0.000 2.406 196 A HA 0.602 4.923 4.320 0.001 0.000 0.243 196 A C -1.343 176.072 177.584 -0.282 0.000 1.082 196 A CA -0.840 51.102 52.037 -0.159 0.000 0.786 196 A CB -0.272 18.643 19.000 -0.140 0.000 1.029 196 A HN 0.533 nan 8.150 nan 0.000 0.495 197 P HA -0.218 nan 4.420 nan 0.000 0.216 197 P C 1.195 178.297 177.300 -0.331 0.000 1.150 197 P CA 1.725 64.329 63.100 -0.826 0.000 0.843 197 P CB -0.001 30.963 31.700 -1.228 0.000 0.787 198 E N -0.707 119.357 120.200 -0.228 0.000 2.510 198 E HA -0.181 4.170 4.350 0.001 0.000 0.202 198 E C 0.451 176.993 176.600 -0.096 0.000 1.072 198 E CA 0.974 57.299 56.400 -0.125 0.000 0.883 198 E CB -0.623 29.019 29.700 -0.097 0.000 0.818 198 E HN 0.249 nan 8.360 nan 0.000 0.548 199 D N 0.352 120.688 120.400 -0.106 0.000 2.469 199 D HA 0.159 4.799 4.640 0.001 0.000 0.213 199 D C -0.184 176.099 176.300 -0.028 0.000 1.135 199 D CA -0.182 53.776 54.000 -0.070 0.000 0.834 199 D CB 0.683 41.430 40.800 -0.088 0.000 1.009 199 D HN 0.151 nan 8.370 nan 0.000 0.507 200 I N 1.705 122.261 120.570 -0.024 0.000 2.330 200 I HA 0.234 4.404 4.170 0.001 0.000 0.286 200 I C 1.353 177.495 176.117 0.041 0.000 1.025 200 I CA -0.445 60.884 61.300 0.048 0.000 1.197 200 I CB 1.021 39.090 38.000 0.115 0.000 1.358 200 I HN -0.199 nan 8.210 nan 0.000 0.467 201 A N 5.444 128.295 122.820 0.051 0.000 1.929 201 A HA 0.471 4.791 4.320 0.001 0.000 0.216 201 A C 1.045 178.658 177.584 0.047 0.000 1.176 201 A CA 1.217 53.275 52.037 0.035 0.000 0.628 201 A CB 0.173 19.190 19.000 0.028 0.000 0.816 201 A HN 0.762 nan 8.150 nan 0.000 0.444 202 A N -1.550 121.315 122.820 0.075 0.000 2.612 202 A HA 0.663 4.983 4.320 0.001 0.000 0.293 202 A C -1.264 176.379 177.584 0.098 0.000 1.075 202 A CA -0.462 51.621 52.037 0.077 0.000 0.680 202 A CB 0.659 19.694 19.000 0.058 0.000 1.279 202 A HN 0.216 nan 8.150 nan 0.000 0.411 203 I N 1.577 122.211 120.570 0.108 0.000 2.382 203 I HA 0.411 4.581 4.170 0.001 0.000 0.286 203 I C -0.834 175.383 176.117 0.167 0.000 1.002 203 I CA -0.872 60.508 61.300 0.134 0.000 1.135 203 I CB 1.866 39.964 38.000 0.164 0.000 1.288 203 I HN 0.356 nan 8.210 nan 0.000 0.448 204 V N 7.683 127.695 119.914 0.163 0.000 2.394 204 V HA 0.518 4.638 4.120 0.001 0.000 0.282 204 V C -0.132 176.167 176.094 0.343 0.000 1.031 204 V CA -0.528 61.850 62.300 0.131 0.000 0.881 204 V CB 1.942 33.697 31.823 -0.114 0.000 0.982 204 V HN 0.554 nan 8.190 nan 0.000 0.451 205 I N 2.961 123.724 120.570 0.321 0.000 2.752 205 I HA 0.501 4.671 4.170 0.001 0.000 0.295 205 I C -0.650 175.650 176.117 0.304 0.000 1.219 205 I CA -0.530 60.993 61.300 0.373 0.000 1.030 205 I CB 2.791 40.924 38.000 0.220 0.000 1.259 205 I HN 0.643 nan 8.210 nan 0.000 0.423 206 E N 7.720 128.100 120.200 0.299 0.000 2.167 206 E HA 0.256 4.606 4.350 0.001 0.000 0.284 206 E C -1.966 174.762 176.600 0.214 0.000 1.016 206 E CA -1.546 54.974 56.400 0.200 0.000 0.817 206 E CB 1.327 31.074 29.700 0.079 0.000 1.080 206 E HN 0.388 nan 8.360 nan 0.000 0.397 207 P HA -0.136 nan 4.420 nan 0.000 0.218 207 P C -0.293 177.113 177.300 0.177 0.000 1.148 207 P CA 0.918 64.119 63.100 0.169 0.000 0.822 207 P CB 0.351 32.126 31.700 0.125 0.000 0.784 208 V N -0.006 119.967 119.914 0.097 0.000 2.488 208 V HA 0.165 4.285 4.120 0.001 0.000 0.293 208 V C -0.143 175.920 176.094 -0.051 0.000 1.027 208 V CA -0.815 61.502 62.300 0.028 0.000 0.862 208 V CB 1.565 33.328 31.823 -0.101 0.000 1.008 208 V HN -0.093 nan 8.190 nan 0.000 0.428 209 Q N 2.064 121.797 119.800 -0.112 0.000 2.337 209 Q HA 0.292 4.633 4.340 0.001 0.000 0.270 209 Q C 1.120 177.105 176.000 -0.024 0.000 1.002 209 Q CA 0.628 56.330 55.803 -0.167 0.000 0.888 209 Q CB 1.720 30.241 28.738 -0.362 0.000 1.222 209 Q HN 0.928 nan 8.270 nan 0.000 0.400 210 G N 1.717 110.530 108.800 0.021 0.000 2.670 210 G HA2 -0.207 3.753 3.960 0.001 0.000 0.219 210 G HA3 -0.207 3.753 3.960 0.001 0.000 0.219 210 G C 1.063 176.040 174.900 0.128 0.000 1.342 210 G CA 0.407 45.612 45.100 0.175 0.000 0.902 210 G HN 0.683 nan 8.290 nan 0.000 0.553 211 E N 0.971 121.166 120.200 -0.009 0.000 2.160 211 E HA -0.016 4.334 4.350 0.001 0.000 0.195 211 E C 2.351 178.912 176.600 -0.064 0.000 0.991 211 E CA 1.609 57.955 56.400 -0.089 0.000 0.810 211 E CB -0.925 28.659 29.700 -0.194 0.000 0.742 211 E HN 0.274 nan 8.360 nan 0.000 0.466 212 G N -0.845 107.931 108.800 -0.040 0.000 2.535 212 G HA2 0.021 3.981 3.960 0.001 0.000 0.218 212 G HA3 0.021 3.981 3.960 0.001 0.000 0.218 212 G C 1.053 175.927 174.900 -0.043 0.000 1.122 212 G CA 0.561 45.638 45.100 -0.039 0.000 0.769 212 G HN 0.771 nan 8.290 nan 0.000 0.549 213 G N -1.539 107.170 108.800 -0.151 0.000 2.151 213 G HA2 -0.054 3.907 3.960 0.001 0.000 0.140 213 G HA3 -0.054 3.907 3.960 0.001 0.000 0.140 213 G C 0.347 174.949 174.900 -0.496 0.000 1.020 213 G CA -0.188 44.659 45.100 -0.420 0.000 0.688 213 G HN 0.652 nan 8.290 nan 0.000 0.500 214 F N -1.132 118.574 119.950 -0.407 0.000 2.983 214 F HA -0.175 4.353 4.527 0.001 0.000 0.288 214 F C 0.352 175.980 175.800 -0.286 0.000 0.980 214 F CA 0.128 57.958 58.000 -0.283 0.000 0.965 214 F CB -2.390 36.478 39.000 -0.219 0.000 0.967 214 F HN 0.493 nan 8.300 nan 0.000 0.800 215 Y N -0.464 119.914 120.300 0.129 0.000 2.328 215 Y HA 0.649 5.200 4.550 0.001 0.000 0.337 215 Y C 0.530 176.530 175.900 0.166 0.000 1.008 215 Y CA -0.654 57.532 58.100 0.144 0.000 1.129 215 Y CB 1.361 39.918 38.460 0.162 0.000 1.185 215 Y HN 0.300 nan 8.280 nan 0.000 0.476 216 A N 2.434 125.441 122.820 0.312 0.000 2.312 216 A HA 0.626 4.946 4.320 0.001 0.000 0.326 216 A C -0.258 177.445 177.584 0.197 0.000 1.172 216 A CA -0.683 51.488 52.037 0.223 0.000 0.821 216 A CB 0.621 19.690 19.000 0.115 0.000 1.166 216 A HN 0.689 nan 8.150 nan 0.000 0.493 217 S N 0.799 116.598 115.700 0.165 0.000 2.592 217 S HA 0.449 4.920 4.470 0.001 0.000 0.271 217 S C 0.828 175.478 174.600 0.082 0.000 1.326 217 S CA -0.059 58.158 58.200 0.028 0.000 1.024 217 S CB 0.785 64.046 63.200 0.101 0.000 0.921 217 S HN 1.102 nan 8.310 nan 0.000 0.527 218 S N 1.715 117.470 115.700 0.090 0.000 2.654 218 S HA 0.411 4.882 4.470 0.001 0.000 0.283 218 S C -2.325 172.343 174.600 0.114 0.000 1.180 218 S CA -1.378 56.877 58.200 0.093 0.000 1.021 218 S CB 0.998 64.245 63.200 0.080 0.000 1.018 218 S HN 0.272 nan 8.310 nan 0.000 0.532 219 P HA -0.066 nan 4.420 nan 0.000 0.215 219 P C 1.650 178.980 177.300 0.051 0.000 1.153 219 P CA 2.019 65.152 63.100 0.056 0.000 0.853 219 P CB -0.217 31.507 31.700 0.041 0.000 0.788 220 A N -0.932 121.926 122.820 0.063 0.000 1.892 220 A HA -0.249 4.071 4.320 0.001 0.000 0.218 220 A C 2.150 179.771 177.584 0.061 0.000 1.188 220 A CA 1.774 53.845 52.037 0.057 0.000 0.631 220 A CB -1.890 17.151 19.000 0.068 0.000 0.822 220 A HN 0.165 nan 8.150 nan 0.000 0.447 221 F N -0.392 119.543 119.950 -0.024 0.000 2.075 221 F HA -0.166 4.362 4.527 0.001 0.000 0.297 221 F C 2.149 177.928 175.800 -0.036 0.000 1.113 221 F CA 2.303 60.277 58.000 -0.043 0.000 1.218 221 F CB -0.378 38.562 39.000 -0.101 0.000 0.984 221 F HN 0.236 nan 8.300 nan 0.000 0.472 222 M N 0.739 120.255 119.600 -0.140 0.000 2.202 222 M HA -0.235 4.245 4.480 0.001 0.000 0.262 222 M C 2.066 178.255 176.300 -0.186 0.000 1.063 222 M CA 1.723 56.908 55.300 -0.192 0.000 1.097 222 M CB -0.704 31.895 32.600 -0.002 0.000 1.382 222 M HN 0.334 nan 8.290 nan 0.000 0.413 223 Q N -1.246 118.483 119.800 -0.118 0.000 2.123 223 Q HA -0.088 4.253 4.340 0.001 0.000 0.199 223 Q C 2.149 178.086 176.000 -0.105 0.000 0.966 223 Q CA 1.239 56.996 55.803 -0.076 0.000 0.845 223 Q CB -0.053 28.667 28.738 -0.031 0.000 0.907 223 Q HN 0.500 nan 8.270 nan 0.000 0.439 224 R N -0.088 120.314 120.500 -0.164 0.000 2.092 224 R HA -0.108 4.233 4.340 0.001 0.000 0.231 224 R C 2.117 178.306 176.300 -0.185 0.000 1.119 224 R CA 0.720 56.735 56.100 -0.141 0.000 0.970 224 R CB -0.202 30.020 30.300 -0.130 0.000 0.864 224 R HN 0.160 nan 8.270 nan 0.000 0.440 225 L N 1.062 122.071 121.223 -0.356 0.000 2.027 225 L HA -0.132 4.209 4.340 0.001 0.000 0.206 225 L C 2.333 179.145 176.870 -0.098 0.000 1.074 225 L CA 1.771 56.445 54.840 -0.277 0.000 0.745 225 L CB -0.523 41.285 42.059 -0.420 0.000 0.898 225 L HN -0.081 nan 8.230 nan 0.000 0.433 226 R N 0.192 120.639 120.500 -0.089 0.000 2.083 226 R HA -0.124 4.216 4.340 0.001 0.000 0.237 226 R C 2.139 178.432 176.300 -0.011 0.000 1.137 226 R CA 1.934 58.019 56.100 -0.026 0.000 0.951 226 R CB -0.997 29.292 30.300 -0.019 0.000 0.851 226 R HN 0.472 nan 8.270 nan 0.000 0.434 227 A N 0.544 123.352 122.820 -0.021 0.000 1.933 227 A HA -0.108 4.212 4.320 0.001 0.000 0.218 227 A C 2.279 179.871 177.584 0.014 0.000 1.175 227 A CA 1.483 53.516 52.037 -0.007 0.000 0.628 227 A CB -0.710 18.286 19.000 -0.006 0.000 0.814 227 A HN 0.460 nan 8.150 nan 0.000 0.444 228 L N -0.699 120.551 121.223 0.045 0.000 2.056 228 L HA -0.197 4.143 4.340 0.001 0.000 0.207 228 L C 2.450 179.427 176.870 0.177 0.000 1.078 228 L CA 1.936 56.862 54.840 0.143 0.000 0.749 228 L CB -0.389 41.756 42.059 0.144 0.000 0.901 228 L HN 0.460 nan 8.230 nan 0.000 0.433 229 C N 0.293 119.661 119.300 0.113 0.000 2.429 229 C HA -0.133 4.328 4.460 0.001 0.000 0.277 229 C C 2.304 177.322 174.990 0.046 0.000 1.262 229 C CA 0.695 59.777 59.018 0.108 0.000 1.733 229 C CB -0.999 26.784 27.740 0.071 0.000 2.010 229 C HN 0.615 nan 8.230 nan 0.000 0.483 230 D N 0.492 120.895 120.400 0.004 0.000 2.117 230 D HA -0.151 4.489 4.640 0.001 0.000 0.197 230 D C 2.058 178.309 176.300 -0.081 0.000 0.987 230 D CA 1.181 55.161 54.000 -0.032 0.000 0.829 230 D CB -0.629 40.153 40.800 -0.031 0.000 0.961 230 D HN 0.621 nan 8.370 nan 0.000 0.460 231 E N -0.268 119.846 120.200 -0.142 0.000 2.118 231 E HA -0.189 4.161 4.350 0.001 0.000 0.195 231 E C 1.034 177.353 176.600 -0.469 0.000 0.992 231 E CA 0.958 57.160 56.400 -0.330 0.000 0.804 231 E CB 0.147 29.568 29.700 -0.465 0.000 0.741 231 E HN 0.416 nan 8.360 nan 0.000 0.458 232 H N -1.806 117.237 119.070 -0.045 0.000 2.594 232 H HA 0.214 4.770 4.556 0.001 0.000 0.279 232 H C 1.025 176.302 175.328 -0.084 0.000 1.042 232 H CA 0.631 56.619 56.048 -0.100 0.000 1.177 232 H CB 1.224 30.875 29.762 -0.185 0.000 1.524 232 H HN 0.340 nan 8.280 nan 0.000 0.537 233 G N 1.795 110.601 108.800 0.010 0.000 2.179 233 G HA2 -0.290 3.671 3.960 0.001 0.000 0.257 233 G HA3 -0.290 3.671 3.960 0.001 0.000 0.257 233 G C 0.190 175.096 174.900 0.010 0.000 1.010 233 G CA 0.188 45.284 45.100 -0.006 0.000 0.736 233 G HN 0.353 nan 8.290 nan 0.000 0.513 234 I N 1.195 121.793 120.570 0.046 0.000 2.396 234 I HA 0.323 4.493 4.170 0.001 0.000 0.292 234 I C 0.948 177.089 176.117 0.040 0.000 0.999 234 I CA -0.890 60.443 61.300 0.055 0.000 1.310 234 I CB 1.027 39.094 38.000 0.112 0.000 1.404 234 I HN -0.030 nan 8.210 nan 0.000 0.496 235 M N 6.665 126.282 119.600 0.028 0.000 2.188 235 M HA 0.165 4.645 4.480 0.001 0.000 0.354 235 M C -0.510 175.816 176.300 0.044 0.000 1.342 235 M CA -0.588 54.722 55.300 0.016 0.000 1.117 235 M CB 0.494 33.096 32.600 0.003 0.000 1.670 235 M HN 0.298 nan 8.290 nan 0.000 0.466 236 L N 6.440 127.688 121.223 0.042 0.000 2.283 236 L HA 0.437 4.778 4.340 0.001 0.000 0.287 236 L C -0.779 176.130 176.870 0.065 0.000 1.073 236 L CA 0.281 55.161 54.840 0.067 0.000 0.822 236 L CB -0.003 42.092 42.059 0.060 0.000 1.186 236 L HN 0.549 nan 8.230 nan 0.000 0.436 237 I N 5.774 126.391 120.570 0.078 0.000 2.312 237 I HA 0.419 4.590 4.170 0.001 0.000 0.290 237 I C 0.272 176.446 176.117 0.094 0.000 1.008 237 I CA -0.565 60.775 61.300 0.066 0.000 1.226 237 I CB 1.437 39.461 38.000 0.040 0.000 1.371 237 I HN 0.762 nan 8.210 nan 0.000 0.468 238 A N 5.042 127.918 122.820 0.092 0.000 2.316 238 A HA 0.218 4.539 4.320 0.001 0.000 0.311 238 A C -0.247 177.419 177.584 0.136 0.000 1.339 238 A CA -0.419 51.690 52.037 0.120 0.000 0.960 238 A CB 0.084 19.147 19.000 0.105 0.000 1.152 238 A HN 0.670 nan 8.150 nan 0.000 0.547 239 D N 2.805 123.308 120.400 0.172 0.000 2.393 239 D HA 0.118 4.758 4.640 0.001 0.000 0.232 239 D C 0.219 176.635 176.300 0.193 0.000 1.192 239 D CA 0.158 54.271 54.000 0.189 0.000 0.882 239 D CB 0.489 41.460 40.800 0.285 0.000 1.038 239 D HN 0.582 nan 8.370 nan 0.000 0.499 240 E N 2.920 123.250 120.200 0.217 0.000 2.499 240 E HA 0.056 4.407 4.350 0.001 0.000 0.207 240 E C 1.448 178.181 176.600 0.222 0.000 1.034 240 E CA -0.160 56.386 56.400 0.244 0.000 1.098 240 E CB 1.034 30.991 29.700 0.428 0.000 1.148 240 E HN 0.314 nan 8.360 nan 0.000 0.447 241 V N 0.840 120.860 119.914 0.177 0.000 2.407 241 V HA -0.287 3.833 4.120 0.001 0.000 0.248 241 V C 2.337 178.491 176.094 0.100 0.000 1.055 241 V CA 2.153 64.542 62.300 0.148 0.000 1.049 241 V CB -0.120 31.776 31.823 0.121 0.000 0.662 241 V HN 0.333 nan 8.190 nan 0.000 0.455 242 Q N -0.465 119.378 119.800 0.072 0.000 2.387 242 Q HA -0.072 4.268 4.340 0.001 0.000 0.212 242 Q C 2.326 178.304 176.000 -0.037 0.000 0.925 242 Q CA 1.035 56.853 55.803 0.024 0.000 0.901 242 Q CB 0.095 28.851 28.738 0.030 0.000 1.020 242 Q HN 0.693 nan 8.270 nan 0.000 0.545 243 S N -0.322 115.354 115.700 -0.039 0.000 2.423 243 S HA 0.058 4.529 4.470 0.001 0.000 0.231 243 S C 1.184 175.717 174.600 -0.111 0.000 1.014 243 S CA 0.354 58.499 58.200 -0.091 0.000 0.965 243 S CB -0.491 62.682 63.200 -0.044 0.000 0.785 243 S HN 0.415 nan 8.310 nan 0.000 0.495 244 G N 0.258 109.006 108.800 -0.088 0.000 2.570 244 G HA2 0.442 4.403 3.960 0.001 0.000 0.276 244 G HA3 0.442 4.403 3.960 0.001 0.000 0.276 244 G C 0.602 175.243 174.900 -0.432 0.000 1.346 244 G CA -0.341 44.561 45.100 -0.329 0.000 1.034 244 G HN 1.404 nan 8.290 nan 0.000 0.512 245 A N -2.351 120.019 122.820 -0.751 0.000 2.687 245 A HA 0.255 4.575 4.320 0.001 0.000 0.299 245 A C 2.093 179.348 177.584 -0.548 0.000 1.497 245 A CA 1.803 53.462 52.037 -0.630 0.000 0.751 245 A CB -1.498 17.326 19.000 -0.294 0.000 1.048 245 A HN 3.001 nan 8.150 nan 0.000 0.464 246 G N -1.586 106.869 108.800 -0.574 0.000 2.184 246 G HA2 -0.377 3.583 3.960 0.001 0.000 0.264 246 G HA3 -0.377 3.583 3.960 0.001 0.000 0.264 246 G C 0.858 175.730 174.900 -0.046 0.000 0.975 246 G CA 1.307 46.250 45.100 -0.262 0.000 0.642 246 G HN 1.478 nan 8.290 nan 0.000 0.536 247 R N 0.966 121.410 120.500 -0.093 0.000 2.105 247 R HA -0.042 4.299 4.340 0.001 0.000 0.239 247 R C 2.807 179.055 176.300 -0.087 0.000 1.135 247 R CA 2.588 58.645 56.100 -0.073 0.000 0.967 247 R CB -0.671 29.561 30.300 -0.114 0.000 0.861 247 R HN 0.718 nan 8.270 nan 0.000 0.442 248 T N -4.119 110.374 114.554 -0.102 0.000 3.144 248 T HA 0.296 4.646 4.350 0.001 0.000 0.249 248 T C 1.200 175.872 174.700 -0.046 0.000 1.089 248 T CA 0.357 62.408 62.100 -0.082 0.000 0.989 248 T CB 0.497 69.318 68.868 -0.078 0.000 0.992 248 T HN 0.369 nan 8.240 nan 0.000 0.540 249 G N 1.021 109.803 108.800 -0.031 0.000 2.213 249 G HA2 -0.179 3.781 3.960 0.001 0.000 0.226 249 G HA3 -0.179 3.781 3.960 0.001 0.000 0.226 249 G C 0.234 175.127 174.900 -0.012 0.000 0.992 249 G CA 0.133 45.228 45.100 -0.008 0.000 0.632 249 G HN 1.223 nan 8.290 nan 0.000 0.511 250 T N -2.063 112.466 114.554 -0.042 0.000 2.906 250 T HA 0.677 5.027 4.350 0.001 0.000 0.295 250 T C 1.030 175.643 174.700 -0.144 0.000 1.075 250 T CA -0.050 62.018 62.100 -0.053 0.000 1.005 250 T CB 2.095 70.950 68.868 -0.020 0.000 1.136 250 T HN 0.710 nan 8.240 nan 0.000 0.498 251 L N -0.023 121.085 121.223 -0.192 0.000 2.012 251 L HA 0.312 4.652 4.340 0.001 0.000 0.210 251 L C -0.168 176.298 176.870 -0.672 0.000 1.073 251 L CA 1.714 56.286 54.840 -0.446 0.000 0.748 251 L CB -0.603 41.247 42.059 -0.349 0.000 0.891 251 L HN 0.711 nan 8.230 nan 0.000 0.431 252 F N -2.289 117.594 119.950 -0.113 0.000 2.520 252 F HA 0.487 5.015 4.527 0.001 0.000 0.322 252 F C 1.104 176.878 175.800 -0.044 0.000 1.103 252 F CA -0.279 57.678 58.000 -0.071 0.000 0.926 252 F CB 1.333 40.300 39.000 -0.056 0.000 1.154 252 F HN -0.135 nan 8.300 nan 0.000 0.453 253 A N 2.998 125.884 122.820 0.111 0.000 1.972 253 A HA -0.139 4.181 4.320 0.001 0.000 0.219 253 A C 2.114 179.755 177.584 0.094 0.000 1.169 253 A CA 1.382 53.460 52.037 0.068 0.000 0.635 253 A CB -0.429 18.601 19.000 0.049 0.000 0.810 253 A HN 0.731 nan 8.150 nan 0.000 0.446 254 M N 0.054 119.734 119.600 0.135 0.000 2.346 254 M HA -0.160 4.321 4.480 0.001 0.000 0.263 254 M C 1.609 177.949 176.300 0.068 0.000 1.064 254 M CA 1.226 56.583 55.300 0.095 0.000 1.083 254 M CB -1.397 31.255 32.600 0.087 0.000 1.399 254 M HN 0.565 nan 8.290 nan 0.000 0.435 255 E N -0.218 120.028 120.200 0.076 0.000 2.268 255 E HA -0.187 4.163 4.350 0.001 0.000 0.195 255 E C 1.427 178.045 176.600 0.030 0.000 0.995 255 E CA 0.735 57.161 56.400 0.044 0.000 0.836 255 E CB -0.127 29.600 29.700 0.045 0.000 0.763 255 E HN 0.656 nan 8.360 nan 0.000 0.491 256 Q N -0.577 119.245 119.800 0.035 0.000 2.280 256 Q HA 0.144 4.484 4.340 0.001 0.000 0.201 256 Q C 1.241 177.261 176.000 0.033 0.000 0.890 256 Q CA 0.028 55.848 55.803 0.028 0.000 0.947 256 Q CB 0.503 29.256 28.738 0.025 0.000 1.081 256 Q HN 0.218 nan 8.270 nan 0.000 0.502 257 M N -1.532 118.090 119.600 0.038 0.000 2.414 257 M HA 0.210 4.691 4.480 0.001 0.000 0.251 257 M C 1.121 177.437 176.300 0.027 0.000 1.116 257 M CA 0.731 56.054 55.300 0.039 0.000 1.056 257 M CB 0.318 32.947 32.600 0.048 0.000 1.388 257 M HN 0.338 nan 8.290 nan 0.000 0.487 258 G N 1.657 110.469 108.800 0.021 0.000 2.143 258 G HA2 -0.185 3.776 3.960 0.001 0.000 0.249 258 G HA3 -0.185 3.776 3.960 0.001 0.000 0.249 258 G C 0.101 175.008 174.900 0.013 0.000 0.981 258 G CA 0.337 45.445 45.100 0.014 0.000 0.665 258 G HN 0.562 nan 8.290 nan 0.000 0.528 259 V N -3.928 115.996 119.914 0.018 0.000 3.178 259 V HA 0.973 5.093 4.120 0.001 0.000 0.302 259 V C -0.074 176.041 176.094 0.036 0.000 1.262 259 V CA -0.756 61.559 62.300 0.025 0.000 1.030 259 V CB 1.562 33.397 31.823 0.020 0.000 1.074 259 V HN 1.835 nan 8.190 nan 0.000 0.438 260 A N 3.196 126.053 122.820 0.062 0.000 2.317 260 A HA 1.007 5.327 4.320 0.001 0.000 0.327 260 A C -2.434 175.233 177.584 0.138 0.000 1.178 260 A CA -1.765 50.325 52.037 0.088 0.000 0.817 260 A CB 1.176 20.226 19.000 0.084 0.000 1.189 260 A HN 0.835 nan 8.150 nan 0.000 0.489 261 P HA 0.276 nan 4.420 nan 0.000 0.278 261 P C -0.512 176.870 177.300 0.138 0.000 1.266 261 P CA -0.269 62.892 63.100 0.103 0.000 0.807 261 P CB 1.166 32.912 31.700 0.076 0.000 1.094 262 D N -0.461 119.975 120.400 0.060 0.000 2.213 262 D HA 0.108 4.749 4.640 0.001 0.000 0.205 262 D C 0.515 176.828 176.300 0.021 0.000 0.961 262 D CA 1.207 55.202 54.000 -0.008 0.000 0.853 262 D CB 0.314 41.078 40.800 -0.060 0.000 0.967 262 D HN 0.263 nan 8.370 nan 0.000 0.496 263 L N -0.337 120.907 121.223 0.035 0.000 2.445 263 L HA 0.352 4.692 4.340 0.001 0.000 0.262 263 L C -0.725 176.162 176.870 0.028 0.000 0.974 263 L CA -0.442 54.414 54.840 0.026 0.000 0.822 263 L CB 2.807 44.871 42.059 0.008 0.000 1.339 263 L HN -0.366 nan 8.230 nan 0.000 0.409 264 T N 0.180 114.744 114.554 0.016 0.000 2.879 264 T HA 0.525 4.876 4.350 0.001 0.000 0.290 264 T C -0.318 174.414 174.700 0.053 0.000 0.993 264 T CA -0.630 61.481 62.100 0.018 0.000 0.975 264 T CB 1.704 70.506 68.868 -0.110 0.000 0.981 264 T HN 0.671 nan 8.240 nan 0.000 0.439 265 T N 1.090 115.686 114.554 0.069 0.000 2.902 265 T HA 0.845 5.196 4.350 0.001 0.000 0.283 265 T C -0.562 174.223 174.700 0.140 0.000 1.009 265 T CA -0.808 61.283 62.100 -0.014 0.000 1.051 265 T CB 0.583 69.443 68.868 -0.014 0.000 0.999 265 T HN 0.522 nan 8.240 nan 0.000 0.474 266 F N -0.658 119.356 119.950 0.106 0.000 2.645 266 F HA 0.967 5.495 4.527 0.001 0.000 0.310 266 F C -0.325 175.530 175.800 0.092 0.000 1.102 266 F CA -1.054 57.041 58.000 0.157 0.000 0.952 266 F CB 1.073 40.237 39.000 0.272 0.000 1.326 266 F HN 1.005 nan 8.300 nan 0.000 0.456 267 A N 0.856 123.864 122.820 0.313 0.000 5.463 267 A HA 0.527 4.847 4.320 0.001 0.000 0.118 267 A C 0.321 177.999 177.584 0.156 0.000 1.089 267 A CA -0.114 52.039 52.037 0.193 0.000 1.812 267 A CB -0.581 18.465 19.000 0.076 0.000 2.637 267 A HN 0.881 nan 8.150 nan 0.000 1.194 268 K N -0.943 119.517 120.400 0.099 0.000 1.940 268 K HA -0.295 4.026 4.320 0.001 0.000 0.138 268 K C 1.459 178.098 176.600 0.065 0.000 0.893 268 K CA 2.096 58.423 56.287 0.066 0.000 0.361 268 K CB -1.534 30.996 32.500 0.051 0.000 0.695 268 K HN 0.528 nan 8.250 nan 0.000 0.838 269 S N 0.633 116.361 115.700 0.047 0.000 2.584 269 S HA -0.081 4.390 4.470 0.001 0.000 0.240 269 S C 1.587 176.221 174.600 0.056 0.000 0.975 269 S CA 0.825 59.054 58.200 0.047 0.000 0.949 269 S CB -0.218 63.006 63.200 0.039 0.000 0.761 269 S HN 0.330 nan 8.310 nan 0.000 0.536 270 I N 1.584 122.193 120.570 0.064 0.000 2.335 270 I HA -0.130 4.040 4.170 0.001 0.000 0.251 270 I C 1.712 177.872 176.117 0.072 0.000 1.129 270 I CA 1.182 62.508 61.300 0.043 0.000 1.402 270 I CB -0.191 37.897 38.000 0.145 0.000 1.069 270 I HN 0.232 nan 8.210 nan 0.000 0.424 271 A N -0.623 122.271 122.820 0.123 0.000 2.564 271 A HA 0.542 4.862 4.320 0.001 0.000 0.279 271 A C 1.507 179.236 177.584 0.242 0.000 1.232 271 A CA 0.207 52.344 52.037 0.166 0.000 0.950 271 A CB -0.854 18.268 19.000 0.203 0.000 1.138 271 A HN 0.619 nan 8.150 nan 0.000 0.526 272 G N -0.578 108.321 108.800 0.164 0.000 2.422 272 G HA2 0.136 4.096 3.960 0.001 0.000 0.301 272 G HA3 0.136 4.096 3.960 0.001 0.000 0.301 272 G C 1.296 176.278 174.900 0.137 0.000 0.981 272 G CA 1.066 46.253 45.100 0.145 0.000 0.994 272 G HN 2.131 nan 8.290 nan 0.000 0.514 273 G N -2.794 106.034 108.800 0.046 0.000 2.159 273 G HA2 0.048 4.009 3.960 0.001 0.000 0.170 273 G HA3 0.048 4.009 3.960 0.001 0.000 0.170 273 G C -0.030 174.521 174.900 -0.582 0.000 1.007 273 G CA -0.044 44.928 45.100 -0.214 0.000 0.672 273 G HN 1.077 nan 8.290 nan 0.000 0.507 274 F N 0.249 120.214 119.950 0.024 0.000 2.565 274 F HA 0.581 5.108 4.527 0.001 0.000 0.313 274 F C -2.260 173.553 175.800 0.022 0.000 1.091 274 F CA -2.650 55.363 58.000 0.021 0.000 0.915 274 F CB 2.139 41.154 39.000 0.025 0.000 1.208 274 F HN -0.193 nan 8.300 nan 0.000 0.453 275 P HA 0.218 nan 4.420 nan 0.000 0.263 275 P C -1.101 176.263 177.300 0.108 0.000 1.247 275 P CA 0.364 63.513 63.100 0.082 0.000 0.876 275 P CB 0.328 32.046 31.700 0.029 0.000 0.928 276 L N 2.975 124.263 121.223 0.107 0.000 2.556 276 L HA 0.826 5.167 4.340 0.001 0.000 0.257 276 L C -1.570 175.352 176.870 0.087 0.000 0.955 276 L CA -0.632 54.270 54.840 0.103 0.000 0.850 276 L CB 1.993 44.129 42.059 0.129 0.000 1.398 276 L HN 0.373 nan 8.230 nan 0.000 0.412 277 A N 1.662 124.494 122.820 0.021 0.000 2.588 277 A HA 1.034 5.355 4.320 0.001 0.000 0.290 277 A C -0.711 176.641 177.584 -0.386 0.000 1.136 277 A CA -0.069 51.899 52.037 -0.115 0.000 0.681 277 A CB 1.408 20.347 19.000 -0.101 0.000 1.282 277 A HN 1.578 nan 8.150 nan 0.000 0.421 278 G N -1.774 106.429 108.800 -0.996 0.000 2.495 278 G HA2 0.630 4.590 3.960 0.001 0.000 0.294 278 G HA3 0.630 4.590 3.960 0.001 0.000 0.294 278 G C -2.060 172.157 174.900 -1.139 0.000 1.397 278 G CA 0.015 44.428 45.100 -1.146 0.000 0.790 278 G HN 1.470 nan 8.290 nan 0.000 0.486 279 V N 0.282 119.888 119.914 -0.512 0.000 2.525 279 V HA 0.712 4.832 4.120 0.001 0.000 0.299 279 V C -0.355 175.754 176.094 0.025 0.000 1.034 279 V CA -0.599 61.581 62.300 -0.200 0.000 0.863 279 V CB 1.746 33.499 31.823 -0.116 0.000 0.999 279 V HN 0.835 nan 8.190 nan 0.000 0.423 280 T N 3.461 118.086 114.554 0.118 0.000 2.812 280 T HA 0.844 5.195 4.350 0.001 0.000 0.282 280 T C 0.198 174.931 174.700 0.054 0.000 0.990 280 T CA -0.238 61.928 62.100 0.109 0.000 0.960 280 T CB 1.697 70.622 68.868 0.096 0.000 0.948 280 T HN 1.145 nan 8.240 nan 0.000 0.438 281 G N 1.460 110.301 108.800 0.068 0.000 2.550 281 G HA2 0.516 4.476 3.960 0.001 0.000 0.293 281 G HA3 0.516 4.476 3.960 0.001 0.000 0.293 281 G C -1.236 173.727 174.900 0.105 0.000 1.402 281 G CA -1.111 44.043 45.100 0.090 0.000 0.784 281 G HN 0.656 nan 8.290 nan 0.000 0.482 282 R N 0.072 120.593 120.500 0.034 0.000 2.504 282 R HA 0.089 4.429 4.340 0.001 0.000 0.302 282 R C 1.759 178.041 176.300 -0.031 0.000 0.893 282 R CA 0.627 56.651 56.100 -0.127 0.000 1.138 282 R CB 0.523 30.576 30.300 -0.411 0.000 0.880 282 R HN 0.693 nan 8.270 nan 0.000 0.415 283 A N 4.487 127.326 122.820 0.031 0.000 1.908 283 A HA -0.227 4.094 4.320 0.001 0.000 0.218 283 A C 1.850 179.429 177.584 -0.009 0.000 1.181 283 A CA 1.830 53.882 52.037 0.025 0.000 0.627 283 A CB -0.305 18.723 19.000 0.047 0.000 0.818 283 A HN 0.888 nan 8.150 nan 0.000 0.445 284 E N 0.206 120.385 120.200 -0.035 0.000 2.274 284 E HA -0.077 4.273 4.350 0.001 0.000 0.194 284 E C 1.810 178.382 176.600 -0.047 0.000 0.996 284 E CA 1.410 57.786 56.400 -0.039 0.000 0.840 284 E CB -0.805 28.867 29.700 -0.048 0.000 0.772 284 E HN 0.355 nan 8.360 nan 0.000 0.491 285 V N 1.442 121.317 119.914 -0.065 0.000 2.346 285 V HA -0.184 3.936 4.120 0.001 0.000 0.244 285 V C 2.598 178.672 176.094 -0.035 0.000 1.037 285 V CA 1.555 63.819 62.300 -0.059 0.000 1.029 285 V CB -0.414 31.359 31.823 -0.083 0.000 0.663 285 V HN 0.194 nan 8.190 nan 0.000 0.454 286 M N -0.172 119.415 119.600 -0.023 0.000 2.108 286 M HA -0.161 4.319 4.480 0.001 0.000 0.261 286 M C 1.678 177.976 176.300 -0.004 0.000 1.066 286 M CA 1.583 56.879 55.300 -0.006 0.000 1.107 286 M CB -1.247 31.360 32.600 0.011 0.000 1.356 286 M HN 0.296 nan 8.290 nan 0.000 0.406 287 D N 0.362 120.759 120.400 -0.005 0.000 2.363 287 D HA 0.110 4.750 4.640 0.001 0.000 0.226 287 D C 1.770 178.065 176.300 -0.010 0.000 1.020 287 D CA 0.470 54.468 54.000 -0.003 0.000 0.892 287 D CB -0.004 40.795 40.800 -0.001 0.000 0.900 287 D HN 0.276 nan 8.370 nan 0.000 0.531 288 A N -0.050 122.760 122.820 -0.017 0.000 2.019 288 A HA -0.061 4.259 4.320 0.001 0.000 0.219 288 A C 1.287 178.861 177.584 -0.017 0.000 1.164 288 A CA 0.448 52.474 52.037 -0.020 0.000 0.644 288 A CB -0.016 18.968 19.000 -0.026 0.000 0.805 288 A HN 0.092 nan 8.150 nan 0.000 0.449 289 V N 0.704 120.610 119.914 -0.014 0.000 2.555 289 V HA 0.438 4.559 4.120 0.001 0.000 0.286 289 V C 0.864 176.953 176.094 -0.008 0.000 1.044 289 V CA -0.392 61.900 62.300 -0.013 0.000 1.026 289 V CB 0.598 32.413 31.823 -0.012 0.000 0.981 289 V HN 0.517 nan 8.190 nan 0.000 0.480 290 A N 8.187 131.001 122.820 -0.009 0.000 2.351 290 A HA 0.580 4.901 4.320 0.001 0.000 0.257 290 A C -1.947 175.635 177.584 -0.004 0.000 1.087 290 A CA -1.296 50.736 52.037 -0.007 0.000 0.798 290 A CB -0.264 18.730 19.000 -0.009 0.000 1.033 290 A HN 0.734 nan 8.150 nan 0.000 0.488 291 P HA 0.156 nan 4.420 nan 0.000 0.262 291 P C 0.825 178.124 177.300 -0.002 0.000 1.182 291 P CA 1.570 64.669 63.100 -0.002 0.000 0.761 291 P CB 0.532 32.228 31.700 -0.006 0.000 0.795 292 G N 2.594 111.395 108.800 0.002 0.000 2.213 292 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 292 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 292 G C 0.999 175.901 174.900 0.003 0.000 0.992 292 G CA 0.087 45.188 45.100 0.002 0.000 0.632 292 G HN 0.785 nan 8.290 nan 0.000 0.511 293 G N -0.109 108.692 108.800 0.002 0.000 2.985 293 G HA2 0.508 4.469 3.960 0.001 0.000 0.209 293 G HA3 0.508 4.469 3.960 0.001 0.000 0.209 293 G C 0.487 175.388 174.900 0.002 0.000 1.165 293 G CA 0.533 45.632 45.100 -0.002 0.000 0.776 293 G HN 0.585 nan 8.290 nan 0.000 0.541 294 L N -0.624 120.608 121.223 0.016 0.000 2.401 294 L HA 0.791 5.131 4.340 0.001 0.000 0.266 294 L C 0.423 177.322 176.870 0.049 0.000 0.991 294 L CA -0.506 54.350 54.840 0.026 0.000 0.818 294 L CB 2.333 44.411 42.059 0.031 0.000 1.321 294 L HN 0.201 nan 8.230 nan 0.000 0.413 295 G N 0.763 109.597 108.800 0.057 0.000 2.512 295 G HA2 0.550 4.511 3.960 0.001 0.000 0.181 295 G HA3 0.550 4.511 3.960 0.001 0.000 0.181 295 G C -0.799 174.152 174.900 0.086 0.000 1.173 295 G CA 0.154 45.306 45.100 0.086 0.000 0.988 295 G HN 1.102 nan 8.290 nan 0.000 0.485 296 G N -2.133 106.720 108.800 0.088 0.000 2.462 296 G HA2 0.485 4.446 3.960 0.001 0.000 0.424 296 G HA3 0.485 4.446 3.960 0.001 0.000 0.424 296 G C 0.480 175.441 174.900 0.102 0.000 1.573 296 G CA 0.597 45.743 45.100 0.078 0.000 0.913 296 G HN 1.329 nan 8.290 nan 0.000 0.672 297 T N 1.356 115.922 114.554 0.019 0.000 2.597 297 T HA -0.211 4.139 4.350 0.001 0.000 0.267 297 T C 1.885 176.703 174.700 0.198 0.000 1.053 297 T CA 2.646 64.751 62.100 0.007 0.000 1.165 297 T CB -0.258 68.445 68.868 -0.276 0.000 0.863 297 T HN 0.538 nan 8.240 nan 0.000 0.427 298 Y N 1.492 121.930 120.300 0.230 0.000 2.546 298 Y HA 0.531 5.081 4.550 0.001 0.000 0.287 298 Y C 1.539 177.596 175.900 0.261 0.000 1.158 298 Y CA -1.118 57.141 58.100 0.265 0.000 1.307 298 Y CB -1.146 37.410 38.460 0.160 0.000 1.036 298 Y HN 0.162 nan 8.280 nan 0.000 0.532 299 A N 0.882 123.920 122.820 0.363 0.000 2.600 299 A HA 0.274 4.595 4.320 0.001 0.000 0.244 299 A C 1.615 179.410 177.584 0.353 0.000 1.016 299 A CA 0.955 53.168 52.037 0.293 0.000 0.778 299 A CB -0.918 18.238 19.000 0.259 0.000 0.920 299 A HN 1.007 nan 8.150 nan 0.000 0.513 300 G N 2.662 111.567 108.800 0.174 0.000 2.338 300 G HA2 -0.297 3.663 3.960 0.001 0.000 0.296 300 G HA3 -0.297 3.663 3.960 0.001 0.000 0.296 300 G C 0.226 175.336 174.900 0.350 0.000 1.040 300 G CA 0.350 45.505 45.100 0.091 0.000 1.004 300 G HN 1.346 nan 8.290 nan 0.000 0.509 301 N N 0.364 119.227 118.700 0.272 0.000 2.294 301 N HA 0.025 4.766 4.740 0.001 0.000 0.263 301 N C -0.360 175.227 175.510 0.129 0.000 1.281 301 N CA -0.326 52.861 53.050 0.229 0.000 0.846 301 N CB 0.857 39.441 38.487 0.163 0.000 1.061 301 N HN 0.089 nan 8.380 nan 0.000 0.478 302 P HA -0.184 nan 4.420 nan 0.000 0.216 302 P C 1.524 178.795 177.300 -0.049 0.000 1.157 302 P CA 1.055 64.071 63.100 -0.140 0.000 0.880 302 P CB 0.205 31.667 31.700 -0.395 0.000 0.791 303 I N -0.630 119.912 120.570 -0.047 0.000 2.226 303 I HA -0.188 3.983 4.170 0.001 0.000 0.245 303 I C 2.231 178.272 176.117 -0.127 0.000 1.100 303 I CA 1.729 62.976 61.300 -0.088 0.000 1.374 303 I CB -1.980 35.986 38.000 -0.058 0.000 1.057 303 I HN -0.083 nan 8.210 nan 0.000 0.413 304 A N 0.069 122.882 122.820 -0.012 0.000 1.930 304 A HA -0.192 4.129 4.320 0.001 0.000 0.217 304 A C 2.599 180.193 177.584 0.017 0.000 1.175 304 A CA 1.619 53.680 52.037 0.040 0.000 0.627 304 A CB -1.069 18.015 19.000 0.139 0.000 0.815 304 A HN 0.497 nan 8.150 nan 0.000 0.443 305 C N -0.814 118.506 119.300 0.034 0.000 2.432 305 C HA -0.095 4.365 4.460 0.001 0.000 0.277 305 C C 2.889 177.883 174.990 0.006 0.000 1.249 305 C CA 1.304 60.346 59.018 0.039 0.000 1.725 305 C CB -1.320 26.486 27.740 0.110 0.000 2.028 305 C HN 0.678 nan 8.230 nan 0.000 0.477 306 V N 0.767 120.669 119.914 -0.020 0.000 2.515 306 V HA -0.054 4.067 4.120 0.001 0.000 0.250 306 V C 2.436 178.480 176.094 -0.083 0.000 1.058 306 V CA 2.136 64.411 62.300 -0.042 0.000 1.064 306 V CB -1.464 30.327 31.823 -0.053 0.000 0.675 306 V HN 0.426 nan 8.190 nan 0.000 0.461 307 A N 0.968 123.697 122.820 -0.152 0.000 1.877 307 A HA 0.027 4.347 4.320 0.001 0.000 0.216 307 A C 2.550 180.109 177.584 -0.041 0.000 1.186 307 A CA 2.624 54.554 52.037 -0.178 0.000 0.620 307 A CB -1.220 17.573 19.000 -0.346 0.000 0.822 307 A HN 1.000 nan 8.150 nan 0.000 0.443 308 A N -0.325 122.491 122.820 -0.008 0.000 1.902 308 A HA -0.053 4.267 4.320 0.001 0.000 0.217 308 A C 2.177 179.752 177.584 -0.016 0.000 1.181 308 A CA 1.545 53.587 52.037 0.008 0.000 0.623 308 A CB -0.669 18.341 19.000 0.016 0.000 0.818 308 A HN 0.473 nan 8.150 nan 0.000 0.443 309 L N -1.016 120.195 121.223 -0.019 0.000 2.079 309 L HA -0.205 4.135 4.340 0.001 0.000 0.210 309 L C 2.646 179.507 176.870 -0.016 0.000 1.081 309 L CA 1.742 56.571 54.840 -0.018 0.000 0.752 309 L CB -0.402 41.653 42.059 -0.007 0.000 0.896 309 L HN 0.386 nan 8.230 nan 0.000 0.433 310 E N -0.198 119.989 120.200 -0.021 0.000 2.107 310 E HA -0.137 4.214 4.350 0.001 0.000 0.191 310 E C 2.159 178.740 176.600 -0.031 0.000 0.982 310 E CA 0.821 57.205 56.400 -0.026 0.000 0.809 310 E CB -0.085 29.595 29.700 -0.032 0.000 0.756 310 E HN 0.159 nan 8.360 nan 0.000 0.459 311 V N 0.571 120.480 119.914 -0.009 0.000 2.332 311 V HA -0.270 3.850 4.120 0.001 0.000 0.248 311 V C 2.335 178.507 176.094 0.130 0.000 1.055 311 V CA 1.714 64.037 62.300 0.039 0.000 1.038 311 V CB -0.442 31.433 31.823 0.088 0.000 0.651 311 V HN 0.308 nan 8.190 nan 0.000 0.450 312 L N -0.732 120.521 121.223 0.050 0.000 2.083 312 L HA -0.199 4.141 4.340 0.001 0.000 0.209 312 L C 2.535 179.442 176.870 0.062 0.000 1.083 312 L CA 1.647 56.504 54.840 0.028 0.000 0.752 312 L CB -0.594 41.433 42.059 -0.053 0.000 0.899 312 L HN 0.272 nan 8.230 nan 0.000 0.433 313 K N -0.457 119.958 120.400 0.025 0.000 2.097 313 K HA -0.113 4.208 4.320 0.001 0.000 0.205 313 K C 2.053 178.661 176.600 0.012 0.000 1.050 313 K CA 1.006 57.302 56.287 0.015 0.000 0.938 313 K CB -0.133 32.367 32.500 -0.000 0.000 0.718 313 K HN 0.078 nan 8.250 nan 0.000 0.442 314 V N 0.730 120.628 119.914 -0.027 0.000 2.427 314 V HA -0.212 3.908 4.120 0.001 0.000 0.248 314 V C 1.849 177.895 176.094 -0.079 0.000 1.051 314 V CA 1.576 63.805 62.300 -0.117 0.000 1.048 314 V CB -0.481 31.123 31.823 -0.366 0.000 0.666 314 V HN 0.178 nan 8.190 nan 0.000 0.456 315 F N 0.670 120.557 119.950 -0.105 0.000 2.126 315 F HA -0.225 4.302 4.527 0.001 0.000 0.299 315 F C 2.457 178.223 175.800 -0.056 0.000 1.096 315 F CA 2.231 60.182 58.000 -0.081 0.000 1.255 315 F CB -0.211 38.736 39.000 -0.090 0.000 0.997 315 F HN 0.198 nan 8.300 nan 0.000 0.479 316 E N 0.117 120.395 120.200 0.129 0.000 2.028 316 E HA -0.190 4.161 4.350 0.001 0.000 0.190 316 E C 2.106 178.723 176.600 0.029 0.000 0.984 316 E CA 1.534 57.973 56.400 0.065 0.000 0.800 316 E CB -0.279 29.447 29.700 0.044 0.000 0.758 316 E HN 0.438 nan 8.360 nan 0.000 0.448 317 Q N -0.006 119.803 119.800 0.015 0.000 2.084 317 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 317 Q C 1.545 177.544 176.000 -0.001 0.000 0.978 317 Q CA 1.577 57.385 55.803 0.008 0.000 0.844 317 Q CB -0.085 28.658 28.738 0.010 0.000 0.898 317 Q HN 0.358 nan 8.270 nan 0.000 0.426 318 E N 0.522 120.709 120.200 -0.023 0.000 2.437 318 E HA 0.044 4.394 4.350 0.001 0.000 0.189 318 E C -0.542 176.027 176.600 -0.051 0.000 1.054 318 E CA -0.352 56.028 56.400 -0.034 0.000 0.874 318 E CB -0.133 29.543 29.700 -0.039 0.000 1.011 318 E HN 0.305 nan 8.360 nan 0.000 0.474 319 N N 0.997 119.680 118.700 -0.029 0.000 2.699 319 N HA -0.216 4.524 4.740 0.001 0.000 0.256 319 N C 0.505 175.989 175.510 -0.043 0.000 0.993 319 N CA -0.223 52.819 53.050 -0.013 0.000 0.759 319 N CB -0.525 37.959 38.487 -0.006 0.000 0.906 319 N HN 0.267 nan 8.380 nan 0.000 0.541 320 L N -0.268 120.888 121.223 -0.111 0.000 2.275 320 L HA -0.142 4.199 4.340 0.001 0.000 0.215 320 L C 2.083 178.943 176.870 -0.018 0.000 1.119 320 L CA 0.756 55.468 54.840 -0.214 0.000 0.790 320 L CB -0.255 41.334 42.059 -0.784 0.000 0.919 320 L HN 0.489 nan 8.230 nan 0.000 0.443 321 L N -0.630 120.669 121.223 0.127 0.000 2.056 321 L HA -0.206 4.134 4.340 0.001 0.000 0.207 321 L C 2.657 179.554 176.870 0.045 0.000 1.078 321 L CA 0.972 55.888 54.840 0.125 0.000 0.749 321 L CB -0.465 41.662 42.059 0.113 0.000 0.901 321 L HN 0.266 nan 8.230 nan 0.000 0.433 322 Q N 0.921 120.737 119.800 0.026 0.000 2.124 322 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 322 Q C 2.058 178.057 176.000 -0.002 0.000 0.977 322 Q CA 1.705 57.514 55.803 0.010 0.000 0.850 322 Q CB -0.026 28.716 28.738 0.006 0.000 0.901 322 Q HN 0.295 nan 8.270 nan 0.000 0.429 323 K N -0.467 119.924 120.400 -0.016 0.000 2.097 323 K HA -0.045 4.276 4.320 0.001 0.000 0.205 323 K C 2.022 178.605 176.600 -0.029 0.000 1.050 323 K CA 0.979 57.248 56.287 -0.030 0.000 0.938 323 K CB -0.228 32.239 32.500 -0.056 0.000 0.718 323 K HN 0.285 nan 8.250 nan 0.000 0.442 324 A N 2.114 124.923 122.820 -0.019 0.000 1.902 324 A HA -0.197 4.124 4.320 0.001 0.000 0.217 324 A C 1.807 179.383 177.584 -0.014 0.000 1.181 324 A CA 1.610 53.638 52.037 -0.015 0.000 0.623 324 A CB -0.447 18.564 19.000 0.018 0.000 0.818 324 A HN 0.242 nan 8.150 nan 0.000 0.443 325 N N 0.505 119.202 118.700 -0.005 0.000 2.188 325 N HA -0.123 4.618 4.740 0.001 0.000 0.184 325 N C 1.041 176.548 175.510 -0.005 0.000 1.018 325 N CA 1.544 54.591 53.050 -0.004 0.000 0.858 325 N CB -0.439 38.049 38.487 0.001 0.000 0.989 325 N HN 0.458 nan 8.380 nan 0.000 0.426 326 D N 0.944 121.340 120.400 -0.007 0.000 2.117 326 D HA -0.099 4.541 4.640 0.001 0.000 0.198 326 D C 2.083 178.377 176.300 -0.010 0.000 0.982 326 D CA 0.320 54.316 54.000 -0.006 0.000 0.828 326 D CB -0.309 40.487 40.800 -0.006 0.000 0.967 326 D HN 0.130 nan 8.370 nan 0.000 0.464 327 L N 1.155 122.366 121.223 -0.020 0.000 2.046 327 L HA 0.011 4.352 4.340 0.001 0.000 0.208 327 L C 2.155 179.008 176.870 -0.027 0.000 1.077 327 L CA 2.083 56.904 54.840 -0.031 0.000 0.747 327 L CB -1.022 41.005 42.059 -0.054 0.000 0.896 327 L HN 0.038 nan 8.230 nan 0.000 0.432 328 G N -1.405 107.382 108.800 -0.022 0.000 2.418 328 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 328 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 328 G C 1.507 176.407 174.900 0.000 0.000 1.158 328 G CA 0.840 45.933 45.100 -0.012 0.000 0.771 328 G HN 0.467 nan 8.290 nan 0.000 0.545 329 Q N 0.593 120.394 119.800 0.002 0.000 2.046 329 Q HA 0.039 4.379 4.340 0.001 0.000 0.200 329 Q C 2.515 178.521 176.000 0.011 0.000 0.975 329 Q CA 1.522 57.330 55.803 0.008 0.000 0.836 329 Q CB -0.227 28.515 28.738 0.007 0.000 0.896 329 Q HN 0.468 nan 8.270 nan 0.000 0.428 330 K N -0.313 120.093 120.400 0.009 0.000 2.097 330 K HA -0.117 4.203 4.320 0.001 0.000 0.206 330 K C 2.095 178.708 176.600 0.023 0.000 1.049 330 K CA 1.317 57.613 56.287 0.015 0.000 0.933 330 K CB -0.193 32.316 32.500 0.015 0.000 0.717 330 K HN 0.221 nan 8.250 nan 0.000 0.442 331 L N 1.027 122.260 121.223 0.017 0.000 2.027 331 L HA -0.178 4.163 4.340 0.001 0.000 0.206 331 L C 2.331 179.219 176.870 0.030 0.000 1.074 331 L CA 1.354 56.211 54.840 0.028 0.000 0.745 331 L CB -0.284 41.778 42.059 0.005 0.000 0.898 331 L HN 0.119 nan 8.230 nan 0.000 0.433 332 K N -0.246 120.168 120.400 0.023 0.000 2.097 332 K HA -0.153 4.167 4.320 0.001 0.000 0.205 332 K C 1.689 178.300 176.600 0.020 0.000 1.050 332 K CA 1.275 57.576 56.287 0.023 0.000 0.938 332 K CB -0.148 32.367 32.500 0.024 0.000 0.718 332 K HN 0.275 nan 8.250 nan 0.000 0.442 333 D N 0.224 120.635 120.400 0.019 0.000 2.117 333 D HA -0.110 4.531 4.640 0.001 0.000 0.197 333 D C 1.956 178.266 176.300 0.017 0.000 0.987 333 D CA 1.293 55.303 54.000 0.017 0.000 0.829 333 D CB -0.394 40.415 40.800 0.016 0.000 0.961 333 D HN 0.335 nan 8.370 nan 0.000 0.460 334 G N 0.700 109.514 108.800 0.024 0.000 2.402 334 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 334 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 334 G C 1.799 176.710 174.900 0.019 0.000 1.162 334 G CA 0.260 45.377 45.100 0.028 0.000 0.777 334 G HN 0.246 nan 8.290 nan 0.000 0.539 335 L N -0.096 121.137 121.223 0.016 0.000 2.156 335 L HA 0.116 4.457 4.340 0.001 0.000 0.208 335 L C 2.786 179.636 176.870 -0.033 0.000 1.095 335 L CA 0.239 55.073 54.840 -0.010 0.000 0.770 335 L CB -0.281 41.779 42.059 0.002 0.000 0.914 335 L HN 0.148 nan 8.230 nan 0.000 0.439 336 L N -0.460 120.757 121.223 -0.011 0.000 2.141 336 L HA -0.181 4.160 4.340 0.001 0.000 0.209 336 L C 2.832 179.694 176.870 -0.013 0.000 1.094 336 L CA 0.935 55.769 54.840 -0.010 0.000 0.763 336 L CB -0.607 41.455 42.059 0.005 0.000 0.908 336 L HN 0.263 nan 8.230 nan 0.000 0.437 337 A N 0.569 123.385 122.820 -0.006 0.000 1.855 337 A HA -0.187 4.134 4.320 0.001 0.000 0.215 337 A C 2.164 179.745 177.584 -0.006 0.000 1.191 337 A CA 1.470 53.506 52.037 -0.001 0.000 0.613 337 A CB -0.658 18.347 19.000 0.008 0.000 0.829 337 A HN 0.309 nan 8.150 nan 0.000 0.442 338 I N 0.058 120.619 120.570 -0.016 0.000 2.264 338 I HA -0.323 3.847 4.170 0.001 0.000 0.248 338 I C 2.891 178.988 176.117 -0.032 0.000 1.111 338 I CA 1.076 62.366 61.300 -0.017 0.000 1.382 338 I CB -0.309 37.629 38.000 -0.105 0.000 1.060 338 I HN 0.368 nan 8.210 nan 0.000 0.418 339 A N 0.226 122.991 122.820 -0.092 0.000 2.024 339 A HA -0.237 4.084 4.320 0.001 0.000 0.220 339 A C 2.170 179.733 177.584 -0.034 0.000 1.164 339 A CA 1.640 53.625 52.037 -0.086 0.000 0.643 339 A CB -0.570 18.389 19.000 -0.067 0.000 0.806 339 A HN 0.482 nan 8.150 nan 0.000 0.451 340 E N -0.341 119.843 120.200 -0.027 0.000 2.204 340 E HA -0.157 4.193 4.350 0.001 0.000 0.195 340 E C 1.330 177.889 176.600 -0.068 0.000 0.990 340 E CA 1.229 57.611 56.400 -0.031 0.000 0.821 340 E CB -0.061 29.626 29.700 -0.022 0.000 0.750 340 E HN 0.646 nan 8.360 nan 0.000 0.477 341 K N -0.222 120.111 120.400 -0.111 0.000 2.358 341 K HA 0.121 4.441 4.320 0.001 0.000 0.197 341 K C -0.130 176.090 176.600 -0.633 0.000 1.025 341 K CA 0.156 56.258 56.287 -0.308 0.000 1.104 341 K CB 0.644 32.954 32.500 -0.317 0.000 0.855 341 K HN 0.082 nan 8.250 nan 0.000 0.531 342 H N -0.021 119.008 119.070 -0.069 0.000 2.974 342 H HA 0.131 4.688 4.556 0.001 0.000 0.285 342 H C -2.452 172.842 175.328 -0.057 0.000 1.227 342 H CA -1.778 54.233 56.048 -0.062 0.000 1.569 342 H CB 1.673 31.340 29.762 -0.158 0.000 1.648 342 H HN -0.123 nan 8.280 nan 0.000 0.521 343 P HA -0.132 nan 4.420 nan 0.000 0.221 343 P C 1.154 178.516 177.300 0.103 0.000 1.145 343 P CA 1.031 64.173 63.100 0.070 0.000 0.795 343 P CB 0.553 32.291 31.700 0.062 0.000 0.775 344 E N -0.347 119.928 120.200 0.126 0.000 2.160 344 E HA -0.099 4.252 4.350 0.001 0.000 0.195 344 E C 0.683 177.332 176.600 0.081 0.000 0.991 344 E CA 0.543 57.027 56.400 0.140 0.000 0.810 344 E CB -0.669 29.144 29.700 0.188 0.000 0.742 344 E HN 0.310 nan 8.360 nan 0.000 0.466 345 I N 1.355 121.932 120.570 0.013 0.000 2.453 345 I HA -0.005 4.165 4.170 0.001 0.000 0.300 345 I C 1.336 177.464 176.117 0.017 0.000 1.159 345 I CA -0.045 61.220 61.300 -0.058 0.000 1.379 345 I CB 0.560 38.454 38.000 -0.177 0.000 1.460 345 I HN 0.113 nan 8.210 nan 0.000 0.601 346 G N 4.118 112.941 108.800 0.040 0.000 2.777 346 G HA2 -0.037 3.924 3.960 0.001 0.000 0.211 346 G HA3 -0.037 3.924 3.960 0.001 0.000 0.211 346 G C 0.062 175.070 174.900 0.181 0.000 1.149 346 G CA 0.228 45.438 45.100 0.183 0.000 0.785 346 G HN 0.581 nan 8.290 nan 0.000 0.536 347 D N -1.184 119.263 120.400 0.078 0.000 2.836 347 D HA 0.406 5.047 4.640 0.001 0.000 0.215 347 D C -1.328 174.997 176.300 0.042 0.000 1.255 347 D CA -0.366 53.696 54.000 0.103 0.000 0.822 347 D CB 2.114 43.014 40.800 0.166 0.000 1.656 347 D HN -0.119 nan 8.370 nan 0.000 0.511 348 V N 3.975 123.920 119.914 0.053 0.000 2.531 348 V HA 0.796 4.916 4.120 0.001 0.000 0.301 348 V C -0.134 175.995 176.094 0.058 0.000 1.034 348 V CA -0.527 61.795 62.300 0.036 0.000 0.865 348 V CB 1.539 33.376 31.823 0.023 0.000 0.995 348 V HN 0.708 nan 8.190 nan 0.000 0.424 349 R N 2.850 123.389 120.500 0.064 0.000 2.747 349 R HA 0.937 5.278 4.340 0.001 0.000 0.272 349 R C -0.414 175.937 176.300 0.085 0.000 1.032 349 R CA -0.681 55.466 56.100 0.079 0.000 0.896 349 R CB 2.076 32.440 30.300 0.106 0.000 1.253 349 R HN 1.287 nan 8.270 nan 0.000 0.461 350 G N 0.570 109.413 108.800 0.071 0.000 2.306 350 G HA2 0.197 4.158 3.960 0.001 0.000 0.340 350 G HA3 0.197 4.158 3.960 0.001 0.000 0.340 350 G C -1.555 173.353 174.900 0.013 0.000 1.630 350 G CA -1.091 44.038 45.100 0.048 0.000 0.937 350 G HN 0.391 nan 8.290 nan 0.000 0.693 351 L N 2.359 123.568 121.223 -0.023 0.000 2.292 351 L HA 0.556 4.896 4.340 0.001 0.000 0.284 351 L C 1.695 178.542 176.870 -0.039 0.000 1.065 351 L CA 0.813 55.639 54.840 -0.024 0.000 0.806 351 L CB 0.976 43.015 42.059 -0.033 0.000 1.175 351 L HN 1.720 nan 8.230 nan 0.000 0.431 352 G N 3.284 112.071 108.800 -0.022 0.000 2.660 352 G HA2 -0.403 3.558 3.960 0.001 0.000 0.321 352 G HA3 -0.403 3.558 3.960 0.001 0.000 0.321 352 G C 0.611 175.495 174.900 -0.027 0.000 1.246 352 G CA 0.492 45.578 45.100 -0.023 0.000 1.000 352 G HN 0.902 nan 8.290 nan 0.000 0.550 353 A N -0.697 122.100 122.820 -0.039 0.000 2.460 353 A HA 0.687 5.007 4.320 0.001 0.000 0.258 353 A C 1.164 178.724 177.584 -0.040 0.000 1.300 353 A CA 1.026 53.039 52.037 -0.040 0.000 0.913 353 A CB -0.021 18.951 19.000 -0.047 0.000 1.031 353 A HN 0.792 nan 8.150 nan 0.000 0.512 354 M N 2.108 121.659 119.600 -0.082 0.000 3.347 354 M HA 0.316 4.797 4.480 0.001 0.000 0.260 354 M C -1.310 175.004 176.300 0.024 0.000 1.362 354 M CA -0.121 55.065 55.300 -0.189 0.000 1.497 354 M CB -0.326 31.994 32.600 -0.467 0.000 1.080 354 M HN 0.090 nan 8.290 nan 0.000 0.592 355 I N 2.131 122.834 120.570 0.222 0.000 2.488 355 I HA 0.747 4.917 4.170 0.001 0.000 0.299 355 I C 0.116 176.397 176.117 0.272 0.000 0.984 355 I CA -0.593 60.837 61.300 0.218 0.000 1.250 355 I CB 1.116 39.166 38.000 0.083 0.000 1.389 355 I HN 0.568 nan 8.210 nan 0.000 0.488 356 A N 6.692 129.607 122.820 0.158 0.000 2.606 356 A HA 0.878 5.199 4.320 0.001 0.000 0.293 356 A C -0.933 176.637 177.584 -0.023 0.000 1.082 356 A CA -0.567 51.458 52.037 -0.021 0.000 0.685 356 A CB 2.191 21.116 19.000 -0.126 0.000 1.284 356 A HN 0.691 nan 8.150 nan 0.000 0.408 357 I N -1.823 118.707 120.570 -0.066 0.000 2.730 357 I HA 0.847 5.018 4.170 0.001 0.000 0.298 357 I C -0.661 175.392 176.117 -0.107 0.000 1.089 357 I CA -0.586 60.683 61.300 -0.052 0.000 1.041 357 I CB 2.210 40.196 38.000 -0.024 0.000 1.235 357 I HN 0.758 nan 8.210 nan 0.000 0.423 358 E N 5.543 125.652 120.200 -0.151 0.000 2.199 358 E HA 0.585 4.935 4.350 0.001 0.000 0.265 358 E C -1.717 174.595 176.600 -0.480 0.000 0.882 358 E CA -0.773 55.445 56.400 -0.303 0.000 0.759 358 E CB 1.946 31.464 29.700 -0.304 0.000 1.148 358 E HN 0.682 nan 8.360 nan 0.000 0.412 359 L N 5.017 125.972 121.223 -0.446 0.000 2.309 359 L HA 0.534 4.874 4.340 0.001 0.000 0.282 359 L C -0.708 175.858 176.870 -0.507 0.000 1.036 359 L CA -0.697 53.939 54.840 -0.340 0.000 0.806 359 L CB 0.723 42.745 42.059 -0.061 0.000 1.220 359 L HN 0.570 nan 8.230 nan 0.000 0.429 360 F N 0.103 120.060 119.950 0.011 0.000 2.565 360 F HA 0.316 4.843 4.527 0.001 0.000 0.313 360 F C 0.303 176.118 175.800 0.026 0.000 1.091 360 F CA -0.973 57.025 58.000 -0.003 0.000 0.915 360 F CB 1.895 40.845 39.000 -0.083 0.000 1.208 360 F HN 0.437 nan 8.300 nan 0.000 0.453 361 E N 1.571 121.912 120.200 0.236 0.000 2.415 361 E HA 0.022 4.372 4.350 0.001 0.000 0.260 361 E C -0.808 175.875 176.600 0.138 0.000 1.016 361 E CA 0.395 56.883 56.400 0.147 0.000 0.924 361 E CB 0.045 29.809 29.700 0.106 0.000 0.961 361 E HN 0.585 nan 8.360 nan 0.000 0.459 362 D N 2.650 123.122 120.400 0.120 0.000 2.686 362 D HA -0.201 4.439 4.640 0.001 0.000 0.235 362 D C 0.767 177.136 176.300 0.115 0.000 1.160 362 D CA 0.861 54.922 54.000 0.101 0.000 0.645 362 D CB -1.186 39.657 40.800 0.071 0.000 1.039 362 D HN 0.897 nan 8.370 nan 0.000 0.423 363 G N 0.571 109.469 108.800 0.162 0.000 2.269 363 G HA2 -0.363 3.597 3.960 0.001 0.000 0.277 363 G HA3 -0.363 3.597 3.960 0.001 0.000 0.277 363 G C -0.060 174.926 174.900 0.143 0.000 1.008 363 G CA 0.370 45.582 45.100 0.187 0.000 0.774 363 G HN 0.626 nan 8.290 nan 0.000 0.511 364 D N -0.639 119.813 120.400 0.086 0.000 2.411 364 D HA 0.431 5.071 4.640 0.001 0.000 0.225 364 D C 1.370 177.514 176.300 -0.260 0.000 1.156 364 D CA -0.834 53.164 54.000 -0.003 0.000 0.874 364 D CB 0.175 40.983 40.800 0.013 0.000 1.034 364 D HN 0.309 nan 8.370 nan 0.000 0.502 365 H N 2.210 120.869 119.070 -0.685 0.000 2.554 365 H HA -0.042 4.515 4.556 0.001 0.000 0.290 365 H C 1.028 175.999 175.328 -0.594 0.000 1.058 365 H CA 0.970 56.249 56.048 -1.282 0.000 1.224 365 H CB -0.092 29.177 29.762 -0.822 0.000 1.359 365 H HN 0.521 nan 8.280 nan 0.000 0.589 366 N N -0.097 118.494 118.700 -0.181 0.000 2.254 366 N HA 0.029 4.770 4.740 0.001 0.000 0.190 366 N C -0.371 175.117 175.510 -0.036 0.000 1.107 366 N CA 0.053 53.064 53.050 -0.065 0.000 0.869 366 N CB 0.467 38.926 38.487 -0.047 0.000 0.983 366 N HN 0.171 nan 8.380 nan 0.000 0.487 367 K N 1.721 122.131 120.400 0.017 0.000 2.499 367 K HA 0.310 4.631 4.320 0.001 0.000 0.215 367 K C -2.799 173.946 176.600 0.242 0.000 1.041 367 K CA -1.685 54.652 56.287 0.084 0.000 1.031 367 K CB 1.692 34.234 32.500 0.071 0.000 1.479 367 K HN -0.099 nan 8.250 nan 0.000 0.518 368 P HA -0.101 nan 4.420 nan 0.000 0.265 368 P C -0.599 176.789 177.300 0.147 0.000 1.193 368 P CA 0.116 63.370 63.100 0.257 0.000 0.765 368 P CB 0.484 32.271 31.700 0.145 0.000 0.823 369 D N 2.889 123.347 120.400 0.096 0.000 2.518 369 D HA 0.253 4.893 4.640 0.001 0.000 0.230 369 D C 1.068 177.397 176.300 0.048 0.000 1.138 369 D CA -0.325 53.717 54.000 0.070 0.000 0.964 369 D CB 0.313 41.153 40.800 0.066 0.000 1.011 369 D HN 0.215 nan 8.370 nan 0.000 0.517 370 A N 3.654 126.521 122.820 0.078 0.000 1.930 370 A HA -0.146 4.174 4.320 0.001 0.000 0.217 370 A C 2.041 179.641 177.584 0.027 0.000 1.175 370 A CA 1.099 53.189 52.037 0.088 0.000 0.627 370 A CB -0.011 19.083 19.000 0.157 0.000 0.815 370 A HN 0.416 nan 8.150 nan 0.000 0.443 371 K N -0.858 119.552 120.400 0.016 0.000 2.026 371 K HA -0.092 4.228 4.320 0.001 0.000 0.208 371 K C 1.899 178.480 176.600 -0.032 0.000 1.048 371 K CA 1.347 57.626 56.287 -0.012 0.000 0.929 371 K CB -0.339 32.158 32.500 -0.005 0.000 0.713 371 K HN 0.372 nan 8.250 nan 0.000 0.439 372 L N 1.369 122.580 121.223 -0.021 0.000 2.046 372 L HA -0.165 4.175 4.340 0.001 0.000 0.208 372 L C 1.949 178.757 176.870 -0.103 0.000 1.077 372 L CA 1.938 56.746 54.840 -0.053 0.000 0.747 372 L CB -0.834 41.223 42.059 -0.004 0.000 0.896 372 L HN 0.139 nan 8.230 nan 0.000 0.432 373 T N 0.086 114.602 114.554 -0.064 0.000 2.635 373 T HA -0.261 4.090 4.350 0.001 0.000 0.267 373 T C 1.888 176.530 174.700 -0.097 0.000 1.040 373 T CA 1.802 63.856 62.100 -0.076 0.000 1.156 373 T CB -0.711 68.136 68.868 -0.034 0.000 0.863 373 T HN 0.542 nan 8.240 nan 0.000 0.430 374 A N 1.012 123.786 122.820 -0.077 0.000 1.933 374 A HA -0.138 4.183 4.320 0.001 0.000 0.218 374 A C 2.213 179.736 177.584 -0.102 0.000 1.175 374 A CA 1.947 53.931 52.037 -0.088 0.000 0.628 374 A CB -0.629 18.321 19.000 -0.084 0.000 0.814 374 A HN 0.645 nan 8.150 nan 0.000 0.444 375 E N -0.338 119.795 120.200 -0.112 0.000 2.110 375 E HA -0.167 4.184 4.350 0.001 0.000 0.193 375 E C 1.752 178.249 176.600 -0.171 0.000 0.988 375 E CA 1.178 57.503 56.400 -0.124 0.000 0.804 375 E CB -0.107 29.520 29.700 -0.121 0.000 0.745 375 E HN 0.502 nan 8.360 nan 0.000 0.458 376 I N 0.839 121.263 120.570 -0.244 0.000 2.315 376 I HA -0.200 3.971 4.170 0.001 0.000 0.248 376 I C 2.449 178.456 176.117 -0.184 0.000 1.117 376 I CA 0.719 61.823 61.300 -0.327 0.000 1.404 376 I CB -1.015 36.672 38.000 -0.521 0.000 1.071 376 I HN 0.096 nan 8.210 nan 0.000 0.419 377 V N 1.395 121.236 119.914 -0.121 0.000 2.343 377 V HA -0.251 3.869 4.120 0.001 0.000 0.247 377 V C 2.802 178.894 176.094 -0.004 0.000 1.051 377 V CA 1.854 64.130 62.300 -0.041 0.000 1.036 377 V CB -1.032 30.765 31.823 -0.043 0.000 0.654 377 V HN 0.454 nan 8.190 nan 0.000 0.451 378 A N -0.374 122.421 122.820 -0.043 0.000 1.930 378 A HA -0.180 4.141 4.320 0.001 0.000 0.217 378 A C 2.375 179.942 177.584 -0.027 0.000 1.175 378 A CA 1.569 53.593 52.037 -0.022 0.000 0.627 378 A CB -0.433 18.539 19.000 -0.046 0.000 0.815 378 A HN 0.490 nan 8.150 nan 0.000 0.443 379 R N -0.571 119.888 120.500 -0.068 0.000 2.075 379 R HA -0.031 4.309 4.340 0.001 0.000 0.232 379 R C 2.508 178.766 176.300 -0.069 0.000 1.126 379 R CA 1.119 57.174 56.100 -0.076 0.000 0.963 379 R CB -0.432 29.799 30.300 -0.116 0.000 0.858 379 R HN 0.500 nan 8.270 nan 0.000 0.435 380 A N 1.301 124.074 122.820 -0.078 0.000 1.908 380 A HA -0.193 4.128 4.320 0.001 0.000 0.218 380 A C 2.131 179.683 177.584 -0.053 0.000 1.181 380 A CA 1.210 53.198 52.037 -0.082 0.000 0.627 380 A CB -0.495 18.453 19.000 -0.086 0.000 0.818 380 A HN 0.120 nan 8.150 nan 0.000 0.445 381 R N -0.089 120.409 120.500 -0.002 0.000 2.096 381 R HA -0.158 4.182 4.340 0.001 0.000 0.235 381 R C 1.172 177.503 176.300 0.052 0.000 1.127 381 R CA 1.898 58.025 56.100 0.044 0.000 0.968 381 R CB -0.650 29.723 30.300 0.121 0.000 0.861 381 R HN 0.469 nan 8.270 nan 0.000 0.440 382 D N 0.462 120.870 120.400 0.012 0.000 2.218 382 D HA -0.110 4.531 4.640 0.001 0.000 0.204 382 D C 1.100 177.369 176.300 -0.051 0.000 0.976 382 D CA 1.185 55.179 54.000 -0.010 0.000 0.853 382 D CB 0.053 40.840 40.800 -0.021 0.000 0.939 382 D HN 0.235 nan 8.370 nan 0.000 0.481 383 K N -0.671 119.688 120.400 -0.068 0.000 2.417 383 K HA 0.245 4.566 4.320 0.001 0.000 0.196 383 K C 0.809 177.323 176.600 -0.142 0.000 1.023 383 K CA 0.272 56.499 56.287 -0.100 0.000 1.122 383 K CB 0.798 33.241 32.500 -0.095 0.000 0.850 383 K HN 0.078 nan 8.250 nan 0.000 0.521 384 G N 1.738 110.452 108.800 -0.143 0.000 2.149 384 G HA2 -0.234 3.727 3.960 0.001 0.000 0.235 384 G HA3 -0.234 3.727 3.960 0.001 0.000 0.235 384 G C -0.558 174.278 174.900 -0.106 0.000 1.018 384 G CA -0.099 44.865 45.100 -0.227 0.000 0.728 384 G HN 0.217 nan 8.290 nan 0.000 0.508 385 L N 1.107 122.280 121.223 -0.083 0.000 2.349 385 L HA 0.752 5.092 4.340 0.001 0.000 0.278 385 L C -0.246 176.538 176.870 -0.144 0.000 0.996 385 L CA -1.374 53.366 54.840 -0.167 0.000 0.825 385 L CB 1.093 42.978 42.059 -0.289 0.000 1.243 385 L HN 0.042 nan 8.230 nan 0.000 0.412 386 I N 6.519 126.991 120.570 -0.163 0.000 2.325 386 I HA 0.346 4.516 4.170 0.001 0.000 0.291 386 I C -0.077 175.991 176.117 -0.082 0.000 1.019 386 I CA -0.079 61.050 61.300 -0.284 0.000 1.302 386 I CB 0.649 38.452 38.000 -0.328 0.000 1.401 386 I HN 0.587 nan 8.210 nan 0.000 0.485 387 L N 6.644 127.863 121.223 -0.006 0.000 2.309 387 L HA 0.651 4.992 4.340 0.001 0.000 0.261 387 L C -0.613 176.363 176.870 0.177 0.000 1.021 387 L CA -0.838 54.066 54.840 0.106 0.000 0.823 387 L CB 2.863 44.964 42.059 0.069 0.000 1.366 387 L HN 0.328 nan 8.230 nan 0.000 0.423 388 L N 0.372 121.635 121.223 0.067 0.000 2.388 388 L HA 0.570 4.911 4.340 0.001 0.000 0.264 388 L C -0.314 176.513 176.870 -0.072 0.000 0.998 388 L CA -0.352 54.490 54.840 0.004 0.000 0.817 388 L CB 2.433 44.480 42.059 -0.019 0.000 1.338 388 L HN 0.751 nan 8.230 nan 0.000 0.414 389 S N 0.307 115.955 115.700 -0.087 0.000 2.786 389 S HA 0.903 5.374 4.470 0.001 0.000 0.307 389 S C -0.337 174.185 174.600 -0.129 0.000 1.121 389 S CA -0.371 57.762 58.200 -0.111 0.000 0.975 389 S CB 2.170 65.331 63.200 -0.064 0.000 1.220 389 S HN 0.974 nan 8.310 nan 0.000 0.550 390 C N -2.490 116.727 119.300 -0.138 0.000 3.271 390 C HA 0.932 5.392 4.460 0.001 0.000 0.362 390 C C 0.207 175.099 174.990 -0.164 0.000 1.567 390 C CA -0.106 58.828 59.018 -0.140 0.000 1.144 390 C CB 0.047 27.657 27.740 -0.216 0.000 1.807 390 C HN 2.718 nan 8.230 nan 0.000 0.423 391 G N 0.858 109.543 108.800 -0.192 0.000 2.788 391 G HA2 0.175 4.136 3.960 0.001 0.000 0.686 391 G HA3 0.175 4.136 3.960 0.001 0.000 0.686 391 G C -1.634 173.010 174.900 -0.428 0.000 1.147 391 G CA 0.029 44.990 45.100 -0.230 0.000 0.755 391 G HN 0.893 nan 8.290 nan 0.000 0.634 392 P HA -0.148 nan 4.420 nan 0.000 0.219 392 P C 0.812 177.381 177.300 -1.218 0.000 1.146 392 P CA 1.646 64.251 63.100 -0.825 0.000 0.808 392 P CB -0.021 31.177 31.700 -0.837 0.000 0.779 393 Y N -2.417 117.575 120.300 -0.513 0.000 2.571 393 Y HA 0.215 4.766 4.550 0.001 0.000 0.275 393 Y C 0.323 176.060 175.900 -0.272 0.000 1.179 393 Y CA -0.891 56.965 58.100 -0.407 0.000 1.242 393 Y CB -0.748 37.637 38.460 -0.126 0.000 1.126 393 Y HN -0.201 nan 8.280 nan 0.000 0.524 394 Y N 0.337 120.645 120.300 0.014 0.000 3.617 394 Y HA -0.345 4.206 4.550 0.001 0.000 0.215 394 Y C 0.573 176.456 175.900 -0.028 0.000 1.178 394 Y CA 0.654 58.737 58.100 -0.029 0.000 1.517 394 Y CB -2.215 36.226 38.460 -0.032 0.000 1.457 394 Y HN 0.497 nan 8.280 nan 0.000 0.615 395 N N -1.097 117.627 118.700 0.040 0.000 2.338 395 N HA 0.316 5.056 4.740 0.001 0.000 0.251 395 N C -0.835 174.611 175.510 -0.106 0.000 1.199 395 N CA 0.026 53.065 53.050 -0.019 0.000 0.879 395 N CB 0.472 38.946 38.487 -0.021 0.000 1.159 395 N HN 0.163 nan 8.380 nan 0.000 0.514 396 V N 1.272 121.118 119.914 -0.114 0.000 2.540 396 V HA 0.443 4.563 4.120 0.001 0.000 0.302 396 V C -0.266 175.716 176.094 -0.187 0.000 1.035 396 V CA -0.752 61.441 62.300 -0.179 0.000 0.873 396 V CB 2.337 34.012 31.823 -0.246 0.000 0.992 396 V HN 0.156 nan 8.190 nan 0.000 0.428 397 L N 6.222 127.344 121.223 -0.169 0.000 2.287 397 L HA 0.660 5.000 4.340 0.001 0.000 0.287 397 L C 0.242 176.972 176.870 -0.234 0.000 1.022 397 L CA -0.496 54.256 54.840 -0.146 0.000 0.814 397 L CB 1.352 43.386 42.059 -0.041 0.000 1.217 397 L HN 0.732 nan 8.230 nan 0.000 0.420 398 R N 3.560 123.861 120.500 -0.331 0.000 2.787 398 R HA 0.821 5.162 4.340 0.001 0.000 0.271 398 R C -1.049 175.145 176.300 -0.176 0.000 0.993 398 R CA -0.856 54.944 56.100 -0.499 0.000 0.993 398 R CB 1.816 31.389 30.300 -1.212 0.000 1.155 398 R HN 0.403 nan 8.270 nan 0.000 0.486 399 I N 2.347 122.887 120.570 -0.050 0.000 2.418 399 I HA 0.229 4.400 4.170 0.001 0.000 0.287 399 I C -0.157 175.964 176.117 0.008 0.000 1.008 399 I CA -0.637 60.650 61.300 -0.022 0.000 1.104 399 I CB 1.875 39.833 38.000 -0.071 0.000 1.264 399 I HN 0.529 nan 8.210 nan 0.000 0.438 400 L N 7.242 128.448 121.223 -0.028 0.000 3.288 400 L HA 0.303 4.644 4.340 0.001 0.000 0.293 400 L C 0.073 176.895 176.870 -0.081 0.000 1.294 400 L CA -0.239 54.599 54.840 -0.004 0.000 1.006 400 L CB 1.134 43.228 42.059 0.058 0.000 1.407 400 L HN 0.377 nan 8.230 nan 0.000 0.592 401 V N 1.833 121.608 119.914 -0.233 0.000 2.763 401 V HA 0.160 4.280 4.120 0.001 0.000 0.306 401 V C -1.761 174.242 176.094 -0.151 0.000 1.059 401 V CA -0.970 61.179 62.300 -0.252 0.000 1.138 401 V CB 1.120 32.529 31.823 -0.690 0.000 0.940 401 V HN 0.110 nan 8.190 nan 0.000 0.489 402 P HA 0.028 nan 4.420 nan 0.000 0.265 402 P C 0.673 177.924 177.300 -0.081 0.000 1.187 402 P CA 0.394 63.456 63.100 -0.063 0.000 0.766 402 P CB 0.311 31.996 31.700 -0.026 0.000 0.820 403 L N 1.793 122.961 121.223 -0.092 0.000 2.549 403 L HA -0.079 4.262 4.340 0.001 0.000 0.229 403 L C 1.689 178.497 176.870 -0.104 0.000 1.158 403 L CA 1.338 56.113 54.840 -0.109 0.000 0.842 403 L CB -1.056 40.913 42.059 -0.149 0.000 0.952 403 L HN 0.469 nan 8.230 nan 0.000 0.452 404 T N -2.812 111.695 114.554 -0.077 0.000 3.188 404 T HA 0.167 4.518 4.350 0.001 0.000 0.250 404 T C 0.697 175.388 174.700 -0.014 0.000 1.077 404 T CA -0.325 61.751 62.100 -0.040 0.000 0.967 404 T CB -0.276 68.596 68.868 0.006 0.000 1.006 404 T HN 0.151 nan 8.240 nan 0.000 0.552 405 I N 2.107 122.667 120.570 -0.017 0.000 2.752 405 I HA 0.103 4.274 4.170 0.001 0.000 0.287 405 I C 0.070 176.194 176.117 0.013 0.000 1.188 405 I CA -0.312 60.995 61.300 0.010 0.000 1.427 405 I CB 0.708 38.712 38.000 0.006 0.000 1.365 405 I HN 0.287 nan 8.210 nan 0.000 0.585 406 E N 5.780 125.997 120.200 0.029 0.000 2.319 406 E HA 0.054 4.405 4.350 0.001 0.000 0.268 406 E C 0.289 176.908 176.600 0.031 0.000 1.050 406 E CA -0.662 55.752 56.400 0.024 0.000 0.878 406 E CB 0.702 30.418 29.700 0.026 0.000 1.066 406 E HN 0.561 nan 8.360 nan 0.000 0.406 407 D N 1.943 122.357 120.400 0.023 0.000 2.133 407 D HA -0.256 4.384 4.640 0.001 0.000 0.192 407 D C 1.772 178.093 176.300 0.034 0.000 1.001 407 D CA 1.871 55.887 54.000 0.026 0.000 0.844 407 D CB -0.216 40.595 40.800 0.018 0.000 0.944 407 D HN 0.560 nan 8.370 nan 0.000 0.447 408 A N 0.856 123.693 122.820 0.029 0.000 1.933 408 A HA -0.232 4.088 4.320 0.001 0.000 0.218 408 A C 2.151 179.758 177.584 0.038 0.000 1.175 408 A CA 1.468 53.521 52.037 0.028 0.000 0.628 408 A CB -0.605 18.407 19.000 0.019 0.000 0.814 408 A HN 0.256 nan 8.150 nan 0.000 0.444 409 Q N -0.642 119.189 119.800 0.051 0.000 2.167 409 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 409 Q C 1.929 178.015 176.000 0.144 0.000 0.970 409 Q CA 1.206 57.056 55.803 0.079 0.000 0.855 409 Q CB -0.276 28.518 28.738 0.093 0.000 0.911 409 Q HN 0.755 nan 8.270 nan 0.000 0.438 410 I N 0.485 121.133 120.570 0.130 0.000 2.179 410 I HA -0.307 3.864 4.170 0.001 0.000 0.242 410 I C 2.280 178.483 176.117 0.144 0.000 1.088 410 I CA 1.301 62.700 61.300 0.166 0.000 1.357 410 I CB -0.211 37.841 38.000 0.085 0.000 1.051 410 I HN 0.158 nan 8.210 nan 0.000 0.409 411 R N 0.406 120.954 120.500 0.080 0.000 2.073 411 R HA -0.247 4.094 4.340 0.001 0.000 0.234 411 R C 2.286 178.608 176.300 0.035 0.000 1.134 411 R CA 1.715 57.846 56.100 0.053 0.000 0.952 411 R CB -0.659 29.660 30.300 0.033 0.000 0.850 411 R HN 0.457 nan 8.270 nan 0.000 0.433 412 Q N 0.611 120.422 119.800 0.019 0.000 2.077 412 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 412 Q C 2.097 178.052 176.000 -0.076 0.000 0.989 412 Q CA 2.118 57.905 55.803 -0.027 0.000 0.853 412 Q CB -0.385 28.329 28.738 -0.040 0.000 0.907 412 Q HN 0.454 nan 8.270 nan 0.000 0.418 413 G N 0.908 109.654 108.800 -0.089 0.000 2.421 413 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 413 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 413 G C 1.417 176.257 174.900 -0.100 0.000 1.171 413 G CA 0.874 45.795 45.100 -0.299 0.000 0.775 413 G HN 0.338 nan 8.290 nan 0.000 0.543 414 L N -0.036 121.226 121.223 0.065 0.000 2.083 414 L HA -0.039 4.302 4.340 0.001 0.000 0.209 414 L C 2.898 179.790 176.870 0.036 0.000 1.083 414 L CA 0.932 55.821 54.840 0.083 0.000 0.752 414 L CB -0.271 41.844 42.059 0.094 0.000 0.899 414 L HN 0.114 nan 8.230 nan 0.000 0.433 415 E N 0.573 120.780 120.200 0.012 0.000 2.077 415 E HA -0.191 4.159 4.350 0.001 0.000 0.193 415 E C 2.213 178.806 176.600 -0.012 0.000 0.989 415 E CA 1.348 57.750 56.400 0.004 0.000 0.800 415 E CB -0.130 29.565 29.700 -0.008 0.000 0.746 415 E HN 0.471 nan 8.360 nan 0.000 0.452 416 I N 0.308 120.846 120.570 -0.054 0.000 2.252 416 I HA -0.251 3.920 4.170 0.001 0.000 0.245 416 I C 2.394 178.485 176.117 -0.044 0.000 1.102 416 I CA 0.730 61.985 61.300 -0.075 0.000 1.385 416 I CB -0.230 37.682 38.000 -0.147 0.000 1.064 416 I HN 0.073 nan 8.210 nan 0.000 0.414 417 I N -0.029 120.530 120.570 -0.018 0.000 2.179 417 I HA -0.319 3.852 4.170 0.001 0.000 0.242 417 I C 2.809 179.018 176.117 0.153 0.000 1.088 417 I CA 1.433 62.772 61.300 0.064 0.000 1.357 417 I CB -0.378 37.698 38.000 0.126 0.000 1.051 417 I HN 0.222 nan 8.210 nan 0.000 0.409 418 S N 0.371 116.139 115.700 0.113 0.000 2.370 418 S HA -0.274 4.197 4.470 0.001 0.000 0.226 418 S C 2.017 176.681 174.600 0.107 0.000 1.033 418 S CA 1.687 59.958 58.200 0.119 0.000 1.011 418 S CB -0.195 63.052 63.200 0.077 0.000 0.852 418 S HN 0.444 nan 8.310 nan 0.000 0.457 419 Q N -0.521 119.311 119.800 0.053 0.000 2.170 419 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 419 Q C 2.534 178.536 176.000 0.004 0.000 0.976 419 Q CA 1.660 57.481 55.803 0.030 0.000 0.858 419 Q CB -0.362 28.375 28.738 -0.002 0.000 0.907 419 Q HN 0.651 nan 8.270 nan 0.000 0.433 420 C N -0.395 118.885 119.300 -0.033 0.000 2.446 420 C HA -0.108 4.352 4.460 0.001 0.000 0.277 420 C C 2.250 177.122 174.990 -0.196 0.000 1.275 420 C CA 0.434 59.372 59.018 -0.133 0.000 1.727 420 C CB -0.991 26.620 27.740 -0.215 0.000 2.010 420 C HN 0.446 nan 8.230 nan 0.000 0.486 421 F N 1.517 121.349 119.950 -0.197 0.000 2.113 421 F HA -0.126 4.401 4.527 0.001 0.000 0.297 421 F C 2.239 177.904 175.800 -0.225 0.000 1.103 421 F CA 1.895 59.668 58.000 -0.378 0.000 1.248 421 F CB -0.579 37.918 39.000 -0.838 0.000 0.999 421 F HN 0.185 nan 8.300 nan 0.000 0.475 422 D N 0.315 120.793 120.400 0.130 0.000 2.106 422 D HA -0.197 4.443 4.640 0.001 0.000 0.191 422 D C 2.028 178.409 176.300 0.136 0.000 0.997 422 D CA 1.619 55.768 54.000 0.249 0.000 0.834 422 D CB -0.558 40.352 40.800 0.183 0.000 0.956 422 D HN 0.379 nan 8.370 nan 0.000 0.448 423 E N 0.187 120.421 120.200 0.057 0.000 2.268 423 E HA -0.036 4.315 4.350 0.001 0.000 0.195 423 E C 1.845 178.450 176.600 0.007 0.000 0.995 423 E CA 0.685 57.098 56.400 0.022 0.000 0.836 423 E CB -0.018 29.678 29.700 -0.007 0.000 0.763 423 E HN 0.195 nan 8.360 nan 0.000 0.491 424 A N 1.186 123.999 122.820 -0.012 0.000 2.209 424 A HA -0.106 4.214 4.320 0.001 0.000 0.212 424 A C 1.627 179.230 177.584 0.032 0.000 1.158 424 A CA 0.691 52.709 52.037 -0.031 0.000 0.742 424 A CB -0.091 18.840 19.000 -0.115 0.000 0.790 424 A HN 0.014 nan 8.150 nan 0.000 0.472 425 K N 0.022 120.471 120.400 0.082 0.000 2.505 425 K HA 0.015 4.335 4.320 0.001 0.000 0.192 425 K C 0.361 176.996 176.600 0.058 0.000 1.025 425 K CA 0.307 56.653 56.287 0.098 0.000 1.086 425 K CB 0.089 32.676 32.500 0.146 0.000 0.840 425 K HN 0.758 nan 8.250 nan 0.000 0.514 426 Q N 0.000 119.822 119.800 0.037 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 426 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 426 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481