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 1sf2_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE 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 0.000 175.473 175.510 -0.062 0.000 1.280 2 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 2 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 3 S N -0.417 115.237 115.700 -0.076 0.000 2.638 3 S HA 0.505 4.975 4.470 0.002 0.000 0.298 3 S C 0.864 175.422 174.600 -0.070 0.000 1.111 3 S CA -0.508 57.667 58.200 -0.041 0.000 1.027 3 S CB 1.933 65.117 63.200 -0.026 0.000 1.064 3 S HN 0.018 nan 8.310 nan 0.000 0.525 4 N N 1.633 120.335 118.700 0.003 0.000 2.043 4 N HA -0.150 4.591 4.740 0.002 0.000 0.193 4 N C 1.613 177.128 175.510 0.007 0.000 1.037 4 N CA 1.585 54.665 53.050 0.049 0.000 0.851 4 N CB -0.571 37.998 38.487 0.136 0.000 1.027 4 N HN 0.814 nan 8.380 nan 0.000 0.422 5 K N 1.280 121.686 120.400 0.010 0.000 2.044 5 K HA -0.176 4.145 4.320 0.002 0.000 0.210 5 K C 1.906 178.483 176.600 -0.037 0.000 1.049 5 K CA 1.488 57.777 56.287 0.003 0.000 0.927 5 K CB -0.066 32.436 32.500 0.004 0.000 0.713 5 K HN 0.183 nan 8.250 nan 0.000 0.443 6 E N 0.377 120.534 120.200 -0.072 0.000 2.051 6 E HA -0.181 4.170 4.350 0.002 0.000 0.192 6 E C 2.083 178.581 176.600 -0.170 0.000 0.991 6 E CA 1.338 57.678 56.400 -0.099 0.000 0.799 6 E CB -0.031 29.610 29.700 -0.100 0.000 0.748 6 E HN 0.340 nan 8.360 nan 0.000 0.449 7 L N 0.124 121.154 121.223 -0.322 0.000 2.141 7 L HA -0.169 4.172 4.340 0.002 0.000 0.209 7 L C 2.554 179.220 176.870 -0.341 0.000 1.094 7 L CA 0.498 54.955 54.840 -0.637 0.000 0.763 7 L CB -0.274 40.840 42.059 -1.574 0.000 0.908 7 L HN 0.293 nan 8.230 nan 0.000 0.437 8 M N -0.702 118.859 119.600 -0.065 0.000 2.229 8 M HA -0.170 4.311 4.480 0.002 0.000 0.264 8 M C 2.198 178.533 176.300 0.059 0.000 1.063 8 M CA 1.592 56.976 55.300 0.141 0.000 1.114 8 M CB -0.820 31.867 32.600 0.145 0.000 1.387 8 M HN 0.330 nan 8.290 nan 0.000 0.420 9 Q N -0.348 119.452 119.800 0.001 0.000 2.050 9 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 9 Q C 2.174 178.174 176.000 0.001 0.000 0.980 9 Q CA 1.348 57.150 55.803 -0.001 0.000 0.840 9 Q CB -0.167 28.560 28.738 -0.017 0.000 0.898 9 Q HN 0.472 nan 8.270 nan 0.000 0.424 10 R N 0.288 120.775 120.500 -0.023 0.000 2.096 10 R HA -0.104 4.237 4.340 0.002 0.000 0.235 10 R C 2.354 178.674 176.300 0.034 0.000 1.127 10 R CA 1.047 57.140 56.100 -0.012 0.000 0.968 10 R CB -0.202 30.069 30.300 -0.049 0.000 0.861 10 R HN 0.161 nan 8.270 nan 0.000 0.440 11 R N 0.732 121.279 120.500 0.079 0.000 2.080 11 R HA -0.165 4.176 4.340 0.002 0.000 0.236 11 R C 2.272 178.616 176.300 0.073 0.000 1.137 11 R CA 2.251 58.429 56.100 0.130 0.000 0.943 11 R CB -0.301 30.129 30.300 0.217 0.000 0.846 11 R HN 0.299 nan 8.270 nan 0.000 0.431 12 S N -0.046 115.687 115.700 0.055 0.000 2.419 12 S HA -0.129 4.342 4.470 0.002 0.000 0.233 12 S C 1.778 176.393 174.600 0.024 0.000 1.016 12 S CA 0.818 59.038 58.200 0.033 0.000 0.974 12 S CB -0.033 63.181 63.200 0.024 0.000 0.786 12 S HN 0.343 nan 8.310 nan 0.000 0.492 13 Q N 0.795 120.609 119.800 0.023 0.000 2.212 13 Q HA 0.337 4.678 4.340 0.002 0.000 0.199 13 Q C 2.178 178.190 176.000 0.020 0.000 0.950 13 Q CA 1.457 57.270 55.803 0.017 0.000 0.863 13 Q CB -0.447 28.298 28.738 0.011 0.000 0.944 13 Q HN 0.755 nan 8.270 nan 0.000 0.465 14 A N -0.783 122.055 122.820 0.029 0.000 2.259 14 A HA 0.307 4.628 4.320 0.002 0.000 0.213 14 A C 0.822 178.426 177.584 0.034 0.000 1.209 14 A CA -0.102 51.953 52.037 0.031 0.000 0.910 14 A CB 0.643 19.664 19.000 0.035 0.000 0.946 14 A HN 0.166 nan 8.150 nan 0.000 0.497 15 I N 1.638 122.231 120.570 0.038 0.000 2.569 15 I HA 0.329 4.500 4.170 0.002 0.000 0.296 15 I C -2.342 173.791 176.117 0.026 0.000 1.028 15 I CA -2.517 58.804 61.300 0.035 0.000 1.082 15 I CB 2.179 40.206 38.000 0.044 0.000 1.264 15 I HN 0.030 nan 8.210 nan 0.000 0.429 16 P HA 0.072 nan 4.420 nan 0.000 0.268 16 P C 0.048 177.354 177.300 0.010 0.000 1.205 16 P CA -0.293 62.815 63.100 0.015 0.000 0.771 16 P CB 0.595 32.304 31.700 0.015 0.000 0.858 17 R N 1.600 122.104 120.500 0.006 0.000 2.237 17 R HA -0.019 4.322 4.340 0.002 0.000 0.219 17 R C 1.972 178.269 176.300 -0.005 0.000 1.080 17 R CA 1.263 57.362 56.100 -0.001 0.000 0.995 17 R CB -1.373 28.924 30.300 -0.005 0.000 0.875 17 R HN 0.491 nan 8.270 nan 0.000 0.462 18 G N 1.397 110.197 108.800 0.000 0.000 2.450 18 G HA2 -0.135 3.826 3.960 0.002 0.000 0.220 18 G HA3 -0.135 3.826 3.960 0.002 0.000 0.220 18 G C 0.520 175.424 174.900 0.006 0.000 1.130 18 G CA 0.433 45.535 45.100 0.003 0.000 0.760 18 G HN 0.170 nan 8.290 nan 0.000 0.557 19 V N 2.125 122.042 119.914 0.004 0.000 2.381 19 V HA 0.443 4.564 4.120 0.002 0.000 0.257 19 V C 1.329 177.413 176.094 -0.016 0.000 1.057 19 V CA -0.454 61.846 62.300 -0.000 0.000 1.013 19 V CB 0.133 31.955 31.823 -0.002 0.000 1.069 19 V HN 0.277 nan 8.190 nan 0.000 0.484 20 G N 3.861 112.649 108.800 -0.020 0.000 2.664 20 G HA2 0.336 4.297 3.960 0.002 0.000 0.242 20 G HA3 0.336 4.297 3.960 0.002 0.000 0.242 20 G C -0.238 174.626 174.900 -0.060 0.000 1.225 20 G CA -0.114 44.961 45.100 -0.043 0.000 0.849 20 G HN 0.641 nan 8.290 nan 0.000 0.581 21 Q N 0.432 120.185 119.800 -0.079 0.000 2.490 21 Q HA 0.280 4.621 4.340 0.002 0.000 0.255 21 Q C 1.088 177.004 176.000 -0.140 0.000 0.997 21 Q CA -0.655 55.090 55.803 -0.097 0.000 0.709 21 Q CB 0.757 29.451 28.738 -0.074 0.000 1.255 21 Q HN 0.326 nan 8.270 nan 0.000 0.486 22 I N 1.493 121.952 120.570 -0.186 0.000 2.127 22 I HA -0.175 3.996 4.170 0.002 0.000 0.241 22 I C 0.440 176.244 176.117 -0.522 0.000 1.075 22 I CA 1.355 62.442 61.300 -0.355 0.000 1.334 22 I CB -0.631 37.126 38.000 -0.405 0.000 1.040 22 I HN 0.569 nan 8.210 nan 0.000 0.405 23 H N 2.088 121.099 119.070 -0.098 0.000 2.539 23 H HA 0.263 4.820 4.556 0.001 0.000 0.332 23 H C -1.965 173.304 175.328 -0.098 0.000 1.031 23 H CA -2.081 53.907 56.048 -0.102 0.000 1.206 23 H CB 1.460 31.136 29.762 -0.143 0.000 1.446 23 H HN 0.050 nan 8.280 nan 0.000 0.496 24 P HA 0.207 nan 4.420 nan 0.000 0.226 24 P C -0.327 177.027 177.300 0.091 0.000 1.783 24 P CA 0.258 63.389 63.100 0.052 0.000 0.980 24 P CB -0.383 31.350 31.700 0.055 0.000 1.967 25 I N 0.798 121.386 120.570 0.031 0.000 2.582 25 I HA 0.347 4.518 4.170 0.002 0.000 0.292 25 I C -0.338 175.776 176.117 -0.006 0.000 1.066 25 I CA -1.097 60.223 61.300 0.034 0.000 1.053 25 I CB 1.983 39.887 38.000 -0.161 0.000 1.241 25 I HN -0.149 nan 8.210 nan 0.000 0.421 26 F N 4.457 124.388 119.950 -0.032 0.000 2.334 26 F HA 0.521 5.049 4.527 0.002 0.000 0.367 26 F C 0.847 176.636 175.800 -0.018 0.000 1.115 26 F CA -0.499 57.489 58.000 -0.020 0.000 1.116 26 F CB 1.235 40.236 39.000 0.001 0.000 1.230 26 F HN 0.458 nan 8.300 nan 0.000 0.484 27 A N 2.776 125.607 122.820 0.018 0.000 2.462 27 A HA 0.170 4.491 4.320 0.002 0.000 0.243 27 A C 0.826 178.463 177.584 0.088 0.000 1.076 27 A CA 0.103 52.150 52.037 0.017 0.000 0.773 27 A CB 0.273 19.235 19.000 -0.064 0.000 1.010 27 A HN 0.809 nan 8.150 nan 0.000 0.493 28 D N 0.335 120.806 120.400 0.117 0.000 2.725 28 D HA 0.109 4.749 4.640 0.002 0.000 0.269 28 D C 0.742 177.099 176.300 0.094 0.000 1.018 28 D CA 0.853 54.921 54.000 0.114 0.000 0.956 28 D CB 0.257 41.133 40.800 0.127 0.000 1.141 28 D HN 0.732 nan 8.370 nan 0.000 0.478 29 R N -0.626 119.963 120.500 0.147 0.000 2.817 29 R HA 0.865 5.206 4.340 0.002 0.000 0.268 29 R C -1.529 174.908 176.300 0.229 0.000 1.027 29 R CA -1.164 55.020 56.100 0.140 0.000 0.928 29 R CB 1.726 32.076 30.300 0.084 0.000 1.228 29 R HN 0.011 nan 8.270 nan 0.000 0.469 30 A N 0.358 123.273 122.820 0.158 0.000 2.610 30 A HA 0.632 4.953 4.320 0.002 0.000 0.291 30 A C -1.662 176.040 177.584 0.196 0.000 1.086 30 A CA -0.684 51.385 52.037 0.053 0.000 0.677 30 A CB 2.329 20.931 19.000 -0.663 0.000 1.278 30 A HN 0.829 nan 8.150 nan 0.000 0.414 31 E N 1.238 121.580 120.200 0.236 0.000 2.367 31 E HA 0.356 4.707 4.350 0.002 0.000 0.292 31 E C 0.256 176.980 176.600 0.208 0.000 0.900 31 E CA 0.122 56.676 56.400 0.255 0.000 0.807 31 E CB 0.781 30.674 29.700 0.321 0.000 1.337 31 E HN 1.011 nan 8.360 nan 0.000 0.394 32 N N 2.091 120.915 118.700 0.207 0.000 2.635 32 N HA -0.353 4.388 4.740 0.002 0.000 0.174 32 N C 0.339 175.956 175.510 0.177 0.000 0.435 32 N CA 2.460 55.598 53.050 0.147 0.000 1.657 32 N CB -1.154 37.380 38.487 0.079 0.000 1.371 32 N HN 0.562 nan 8.380 nan 0.000 0.396 33 C N 1.781 121.152 119.300 0.119 0.000 3.038 33 C HA 0.376 4.836 4.460 0.002 0.000 0.279 33 C C 0.513 175.531 174.990 0.047 0.000 1.276 33 C CA -0.445 58.641 59.018 0.113 0.000 1.697 33 C CB -1.009 26.784 27.740 0.087 0.000 2.032 33 C HN 0.268 nan 8.230 nan 0.000 0.636 34 R N 0.567 121.034 120.500 -0.055 0.000 2.540 34 R HA 0.717 5.058 4.340 0.002 0.000 0.287 34 R C -1.197 174.810 176.300 -0.490 0.000 0.980 34 R CA -0.111 55.764 56.100 -0.374 0.000 0.966 34 R CB 1.674 31.586 30.300 -0.647 0.000 1.106 34 R HN 0.007 nan 8.270 nan 0.000 0.480 35 V N 2.173 121.722 119.914 -0.608 0.000 2.808 35 V HA 0.412 4.533 4.120 0.002 0.000 0.308 35 V C -0.902 174.966 176.094 -0.377 0.000 1.099 35 V CA -0.948 61.119 62.300 -0.388 0.000 0.920 35 V CB 2.345 34.019 31.823 -0.248 0.000 1.014 35 V HN 0.669 nan 8.190 nan 0.000 0.425 36 W N 2.707 124.035 121.300 0.047 0.000 2.529 36 W HA 0.452 5.113 4.660 0.001 0.000 0.321 36 W C -0.282 176.303 176.519 0.109 0.000 1.047 36 W CA -0.576 56.831 57.345 0.103 0.000 1.216 36 W CB 2.269 31.752 29.460 0.038 0.000 1.357 36 W HN 0.820 nan 8.180 nan 0.000 0.489 37 D N -0.718 119.901 120.400 0.364 0.000 2.478 37 D HA 0.139 4.779 4.640 0.002 0.000 0.269 37 D C 1.142 177.572 176.300 0.217 0.000 1.232 37 D CA -0.501 53.651 54.000 0.254 0.000 1.059 37 D CB 0.158 41.123 40.800 0.275 0.000 1.104 37 D HN 0.124 nan 8.370 nan 0.000 0.566 38 V N -2.826 117.193 119.914 0.175 0.000 3.078 38 V HA -0.070 4.051 4.120 0.002 0.000 0.265 38 V C 1.128 177.279 176.094 0.094 0.000 1.122 38 V CA 1.345 63.717 62.300 0.121 0.000 1.141 38 V CB -1.147 30.728 31.823 0.087 0.000 0.735 38 V HN 0.543 nan 8.190 nan 0.000 0.498 39 E N 0.760 121.030 120.200 0.117 0.000 2.474 39 E HA 0.382 4.733 4.350 0.002 0.000 0.195 39 E C 1.673 178.331 176.600 0.097 0.000 1.039 39 E CA 0.472 56.925 56.400 0.088 0.000 0.881 39 E CB 0.547 30.297 29.700 0.083 0.000 0.970 39 E HN 0.776 nan 8.360 nan 0.000 0.486 40 G N 2.589 111.477 108.800 0.147 0.000 2.175 40 G HA2 -0.321 3.640 3.960 0.002 0.000 0.244 40 G HA3 -0.321 3.640 3.960 0.002 0.000 0.244 40 G C 0.349 175.385 174.900 0.227 0.000 0.982 40 G CA 0.082 45.287 45.100 0.176 0.000 0.641 40 G HN 0.241 nan 8.290 nan 0.000 0.527 41 R N 1.165 121.761 120.500 0.160 0.000 2.543 41 R HA 0.443 4.784 4.340 0.002 0.000 0.277 41 R C 0.068 176.323 176.300 -0.074 0.000 1.074 41 R CA -0.097 56.002 56.100 -0.002 0.000 1.076 41 R CB 0.388 30.619 30.300 -0.114 0.000 0.993 41 R HN 0.400 nan 8.270 nan 0.000 0.459 42 E N 3.156 123.176 120.200 -0.300 0.000 2.216 42 E HA 0.194 4.545 4.350 0.002 0.000 0.279 42 E C -1.523 174.682 176.600 -0.659 0.000 0.997 42 E CA -0.584 55.495 56.400 -0.535 0.000 0.817 42 E CB 0.751 30.192 29.700 -0.432 0.000 1.096 42 E HN 0.458 nan 8.360 nan 0.000 0.393 43 Y N 1.900 121.938 120.300 -0.436 0.000 2.545 43 Y HA 0.348 4.899 4.550 0.001 0.000 0.348 43 Y C -0.490 175.232 175.900 -0.297 0.000 1.002 43 Y CA -1.084 56.835 58.100 -0.303 0.000 1.039 43 Y CB 1.314 39.624 38.460 -0.250 0.000 1.271 43 Y HN 0.420 nan 8.280 nan 0.000 0.467 44 L N 2.829 124.019 121.223 -0.055 0.000 2.264 44 L HA 0.408 4.749 4.340 0.002 0.000 0.289 44 L C -0.588 176.308 176.870 0.044 0.000 1.044 44 L CA -0.359 54.457 54.840 -0.041 0.000 0.807 44 L CB 0.586 42.583 42.059 -0.103 0.000 1.192 44 L HN 0.599 nan 8.230 nan 0.000 0.425 45 D N 4.049 124.522 120.400 0.121 0.000 2.441 45 D HA 0.114 4.755 4.640 0.002 0.000 0.221 45 D C 0.107 176.584 176.300 0.295 0.000 1.156 45 D CA 0.021 54.115 54.000 0.156 0.000 0.896 45 D CB 0.182 41.077 40.800 0.159 0.000 1.028 45 D HN 0.415 nan 8.370 nan 0.000 0.509 46 F N 1.928 121.857 119.950 -0.034 0.000 2.693 46 F HA 0.310 4.838 4.527 0.002 0.000 0.303 46 F C 1.770 177.557 175.800 -0.022 0.000 1.097 46 F CA -0.216 57.769 58.000 -0.025 0.000 1.330 46 F CB 0.161 39.145 39.000 -0.027 0.000 1.067 46 F HN 0.495 nan 8.300 nan 0.000 0.565 47 A N -0.738 122.150 122.820 0.113 0.000 1.993 47 A HA 0.444 4.765 4.320 0.002 0.000 0.207 47 A C 1.983 179.574 177.584 0.012 0.000 1.224 47 A CA 0.719 52.787 52.037 0.052 0.000 0.749 47 A CB -0.810 18.221 19.000 0.052 0.000 0.884 47 A HN 0.439 nan 8.150 nan 0.000 0.467 48 G N -1.088 107.711 108.800 -0.003 0.000 2.249 48 G HA2 0.158 4.119 3.960 0.002 0.000 0.273 48 G HA3 0.158 4.119 3.960 0.002 0.000 0.273 48 G C 1.458 176.308 174.900 -0.083 0.000 1.036 48 G CA 0.834 45.892 45.100 -0.071 0.000 0.824 48 G HN 2.070 nan 8.290 nan 0.000 0.504 49 G N -0.546 108.232 108.800 -0.037 0.000 2.179 49 G HA2 -0.101 3.860 3.960 0.002 0.000 0.257 49 G HA3 -0.101 3.860 3.960 0.002 0.000 0.257 49 G C 0.731 175.618 174.900 -0.022 0.000 1.010 49 G CA 0.375 45.458 45.100 -0.030 0.000 0.736 49 G HN 2.137 nan 8.290 nan 0.000 0.513 50 I N -3.347 117.217 120.570 -0.011 0.000 6.526 50 I HA -0.166 4.005 4.170 0.002 0.000 0.126 50 I C 1.390 177.513 176.117 0.010 0.000 1.826 50 I CA 0.386 61.686 61.300 0.000 0.000 2.038 50 I CB -1.934 36.059 38.000 -0.012 0.000 3.502 50 I HN 2.171 nan 8.210 nan 0.000 0.169 51 A N 1.475 124.302 122.820 0.012 0.000 2.847 51 A HA -0.215 4.106 4.320 0.002 0.000 0.263 51 A C 1.014 178.597 177.584 -0.001 0.000 1.391 51 A CA 1.344 53.389 52.037 0.013 0.000 0.866 51 A CB -1.788 17.233 19.000 0.036 0.000 1.057 51 A HN 0.861 nan 8.150 nan 0.000 0.673 52 V N -1.224 118.679 119.914 -0.020 0.000 3.471 52 V HA 0.141 4.262 4.120 0.002 0.000 0.258 52 V C 1.226 177.299 176.094 -0.036 0.000 1.192 52 V CA 1.594 63.883 62.300 -0.019 0.000 1.116 52 V CB 0.073 31.878 31.823 -0.030 0.000 0.792 52 V HN 0.572 nan 8.190 nan 0.000 0.459 53 L N 0.831 122.008 121.223 -0.077 0.000 3.047 53 L HA 0.374 4.715 4.340 0.002 0.000 0.242 53 L C 1.101 177.934 176.870 -0.061 0.000 1.315 53 L CA -0.220 54.557 54.840 -0.105 0.000 1.042 53 L CB -0.043 41.847 42.059 -0.282 0.000 1.420 53 L HN 0.106 nan 8.230 nan 0.000 0.517 54 N N 0.241 118.941 118.700 0.001 0.000 2.443 54 N HA -0.117 4.624 4.740 0.002 0.000 0.184 54 N C 1.701 177.184 175.510 -0.046 0.000 1.037 54 N CA 1.560 54.618 53.050 0.013 0.000 0.896 54 N CB 0.026 38.598 38.487 0.140 0.000 0.959 54 N HN 0.473 nan 8.380 nan 0.000 0.442 55 T N -3.101 111.444 114.554 -0.016 0.000 3.105 55 T HA 0.483 4.834 4.350 0.002 0.000 0.253 55 T C 0.838 175.583 174.700 0.075 0.000 1.047 55 T CA 0.001 62.088 62.100 -0.021 0.000 0.944 55 T CB 0.116 68.963 68.868 -0.036 0.000 1.016 55 T HN 0.290 nan 8.240 nan 0.000 0.544 56 G N 1.334 110.139 108.800 0.007 0.000 2.781 56 G HA2 -0.157 3.804 3.960 0.002 0.000 0.683 56 G HA3 -0.157 3.804 3.960 0.002 0.000 0.683 56 G C -0.824 174.085 174.900 0.015 0.000 1.390 56 G CA -0.955 44.147 45.100 0.003 0.000 0.850 56 G HN 0.584 nan 8.290 nan 0.000 0.557 57 H N 0.488 119.594 119.070 0.059 0.000 2.929 57 H HA 0.238 4.795 4.556 0.002 0.000 0.317 57 H C 1.534 176.917 175.328 0.091 0.000 1.031 57 H CA 0.930 57.015 56.048 0.061 0.000 1.466 57 H CB 0.337 30.134 29.762 0.058 0.000 1.482 57 H HN 0.727 nan 8.280 nan 0.000 0.561 58 L N 3.242 124.604 121.223 0.231 0.000 3.895 58 L HA -0.259 4.082 4.340 0.002 0.000 0.511 58 L C 0.735 177.721 176.870 0.192 0.000 1.222 58 L CA 0.365 55.333 54.840 0.214 0.000 0.739 58 L CB -1.418 40.746 42.059 0.174 0.000 1.425 58 L HN 0.685 nan 8.230 nan 0.000 0.817 59 H N 2.469 121.613 119.070 0.124 0.000 3.004 59 H HA 0.063 4.620 4.556 0.001 0.000 0.316 59 H C -1.464 173.911 175.328 0.078 0.000 1.014 59 H CA -1.127 54.971 56.048 0.082 0.000 1.454 59 H CB 1.328 31.125 29.762 0.058 0.000 1.472 59 H HN 0.080 nan 8.280 nan 0.000 0.571 60 P HA -0.190 nan 4.420 nan 0.000 0.216 60 P C 1.259 178.673 177.300 0.189 0.000 1.157 60 P CA 1.672 64.801 63.100 0.049 0.000 0.880 60 P CB 0.414 32.069 31.700 -0.074 0.000 0.791 61 K N -0.709 119.931 120.400 0.401 0.000 2.057 61 K HA -0.073 4.247 4.320 0.002 0.000 0.207 61 K C 1.969 178.655 176.600 0.142 0.000 1.049 61 K CA 1.021 57.452 56.287 0.240 0.000 0.931 61 K CB -1.355 31.266 32.500 0.201 0.000 0.714 61 K HN -0.029 nan 8.250 nan 0.000 0.440 62 V N 0.011 120.032 119.914 0.178 0.000 2.270 62 V HA -0.214 3.907 4.120 0.002 0.000 0.245 62 V C 2.165 178.290 176.094 0.052 0.000 1.043 62 V CA 1.546 63.891 62.300 0.074 0.000 1.014 62 V CB -0.442 31.458 31.823 0.128 0.000 0.645 62 V HN 0.030 nan 8.190 nan 0.000 0.447 63 V N 0.444 120.439 119.914 0.134 0.000 2.332 63 V HA -0.297 3.824 4.120 0.002 0.000 0.248 63 V C 2.719 178.843 176.094 0.050 0.000 1.055 63 V CA 2.163 64.530 62.300 0.112 0.000 1.038 63 V CB -1.169 30.740 31.823 0.143 0.000 0.651 63 V HN 0.569 nan 8.190 nan 0.000 0.450 64 A N -0.221 122.631 122.820 0.054 0.000 1.933 64 A HA -0.089 4.232 4.320 0.002 0.000 0.218 64 A C 2.425 180.012 177.584 0.005 0.000 1.175 64 A CA 2.029 54.085 52.037 0.031 0.000 0.628 64 A CB -0.726 18.298 19.000 0.040 0.000 0.814 64 A HN 0.572 nan 8.150 nan 0.000 0.444 65 A N -0.505 122.310 122.820 -0.008 0.000 1.877 65 A HA -0.018 4.303 4.320 0.002 0.000 0.216 65 A C 2.220 179.763 177.584 -0.069 0.000 1.186 65 A CA 1.797 53.813 52.037 -0.035 0.000 0.620 65 A CB -1.034 17.938 19.000 -0.046 0.000 0.822 65 A HN 0.403 nan 8.150 nan 0.000 0.443 66 V N 0.317 120.159 119.914 -0.121 0.000 2.332 66 V HA -0.297 3.823 4.120 0.002 0.000 0.248 66 V C 2.411 178.460 176.094 -0.074 0.000 1.055 66 V CA 2.382 64.579 62.300 -0.171 0.000 1.038 66 V CB -0.904 30.728 31.823 -0.318 0.000 0.651 66 V HN 0.649 nan 8.190 nan 0.000 0.450 67 E N 0.161 120.343 120.200 -0.029 0.000 2.106 67 E HA -0.171 4.180 4.350 0.002 0.000 0.192 67 E C 2.343 178.938 176.600 -0.007 0.000 0.984 67 E CA 1.216 57.614 56.400 -0.003 0.000 0.806 67 E CB -0.331 29.378 29.700 0.014 0.000 0.750 67 E HN 0.618 nan 8.360 nan 0.000 0.458 68 A N 1.304 124.118 122.820 -0.011 0.000 1.877 68 A HA -0.268 4.053 4.320 0.002 0.000 0.216 68 A C 2.176 179.753 177.584 -0.012 0.000 1.186 68 A CA 1.730 53.763 52.037 -0.007 0.000 0.620 68 A CB -0.495 18.501 19.000 -0.005 0.000 0.822 68 A HN 0.124 nan 8.150 nan 0.000 0.443 69 Q N -0.097 119.687 119.800 -0.026 0.000 2.226 69 Q HA 0.002 4.343 4.340 0.002 0.000 0.204 69 Q C 1.634 177.619 176.000 -0.025 0.000 0.975 69 Q CA 1.234 57.019 55.803 -0.030 0.000 0.866 69 Q CB -0.613 28.094 28.738 -0.051 0.000 0.915 69 Q HN 0.657 nan 8.270 nan 0.000 0.440 70 L N -0.111 121.100 121.223 -0.020 0.000 2.549 70 L HA -0.098 4.243 4.340 0.002 0.000 0.229 70 L C 1.428 178.298 176.870 0.000 0.000 1.158 70 L CA 0.656 55.492 54.840 -0.007 0.000 0.842 70 L CB -0.102 41.959 42.059 0.004 0.000 0.952 70 L HN 0.071 nan 8.230 nan 0.000 0.452 71 K N -0.287 120.112 120.400 -0.001 0.000 2.393 71 K HA 0.065 4.386 4.320 0.002 0.000 0.193 71 K C 1.439 178.040 176.600 0.002 0.000 1.026 71 K CA 0.455 56.744 56.287 0.003 0.000 1.064 71 K CB 0.411 32.914 32.500 0.004 0.000 0.833 71 K HN 0.350 nan 8.250 nan 0.000 0.521 72 K N 0.278 120.676 120.400 -0.003 0.000 2.214 72 K HA 0.175 4.496 4.320 0.002 0.000 0.210 72 K C 0.221 176.816 176.600 -0.008 0.000 1.036 72 K CA 0.435 56.721 56.287 -0.003 0.000 0.958 72 K CB 0.242 32.739 32.500 -0.004 0.000 0.973 72 K HN -0.029 nan 8.250 nan 0.000 0.466 73 L N -3.025 118.184 121.223 -0.023 0.000 2.789 73 L HA 0.290 4.631 4.340 0.002 0.000 0.258 73 L C -0.009 176.832 176.870 -0.049 0.000 0.966 73 L CA -0.638 54.183 54.840 -0.031 0.000 0.916 73 L CB 1.584 43.615 42.059 -0.046 0.000 1.475 73 L HN 0.052 nan 8.230 nan 0.000 0.418 74 S N -1.210 114.481 115.700 -0.016 0.000 2.524 74 S HA 0.422 4.892 4.470 0.002 0.000 0.222 74 S C 0.148 174.778 174.600 0.050 0.000 1.040 74 S CA 0.834 59.034 58.200 0.000 0.000 0.915 74 S CB -0.335 62.886 63.200 0.035 0.000 0.831 74 S HN 1.189 nan 8.310 nan 0.000 0.492 75 H N -0.198 118.840 119.070 -0.054 0.000 3.112 75 H HA 0.487 5.044 4.556 0.002 0.000 0.347 75 H C 0.033 175.379 175.328 0.030 0.000 1.188 75 H CA 0.334 56.381 56.048 -0.001 0.000 1.240 75 H CB 1.615 31.438 29.762 0.100 0.000 1.920 75 H HN 0.076 nan 8.280 nan 0.000 0.535 76 T N 0.428 114.592 114.554 -0.649 0.000 3.074 76 T HA 0.119 4.470 4.350 0.002 0.000 0.258 76 T C 0.200 174.674 174.700 -0.377 0.000 0.891 76 T CA 0.432 62.340 62.100 -0.320 0.000 0.867 76 T CB -0.629 68.215 68.868 -0.039 0.000 1.261 76 T HN 1.194 nan 8.240 nan 0.000 0.537 77 C N 1.766 120.753 119.300 -0.521 0.000 2.173 77 C HA -0.164 4.297 4.460 0.002 0.000 0.274 77 C C 1.061 176.126 174.990 0.126 0.000 0.739 77 C CA -0.478 58.511 59.018 -0.048 0.000 2.963 77 C CB -2.759 25.017 27.740 0.059 0.000 1.685 77 C HN 0.655 nan 8.230 nan 0.000 0.340 78 F N 3.603 123.606 119.950 0.089 0.000 2.111 78 F HA -0.245 4.283 4.527 0.002 0.000 0.300 78 F C 2.257 177.909 175.800 -0.247 0.000 1.088 78 F CA 2.651 60.493 58.000 -0.263 0.000 1.243 78 F CB -0.037 38.589 39.000 -0.624 0.000 0.996 78 F HN 0.870 nan 8.300 nan 0.000 0.483 79 Q N -0.827 118.972 119.800 -0.001 0.000 2.500 79 Q HA -0.090 4.251 4.340 0.002 0.000 0.213 79 Q C 1.617 177.538 176.000 -0.132 0.000 0.974 79 Q CA 1.546 57.306 55.803 -0.072 0.000 0.918 79 Q CB -0.488 28.274 28.738 0.040 0.000 0.980 79 Q HN 0.442 nan 8.270 nan 0.000 0.505 80 V N -0.085 119.753 119.914 -0.127 0.000 2.599 80 V HA 0.106 4.227 4.120 0.002 0.000 0.237 80 V C 0.335 176.335 176.094 -0.156 0.000 1.081 80 V CA 0.409 62.647 62.300 -0.103 0.000 1.107 80 V CB 0.389 32.187 31.823 -0.043 0.000 0.808 80 V HN 0.199 nan 8.190 nan 0.000 0.486 81 L N 0.801 121.922 121.223 -0.170 0.000 2.406 81 L HA 0.758 5.099 4.340 0.002 0.000 0.270 81 L C 0.124 176.825 176.870 -0.283 0.000 0.982 81 L CA -0.364 54.371 54.840 -0.175 0.000 0.843 81 L CB 0.845 42.867 42.059 -0.061 0.000 1.225 81 L HN 0.199 nan 8.230 nan 0.000 0.412 82 A N 3.654 126.134 122.820 -0.567 0.000 2.366 82 A HA 0.620 4.941 4.320 0.002 0.000 0.250 82 A C -1.093 176.315 177.584 -0.293 0.000 1.099 82 A CA 0.201 51.638 52.037 -1.000 0.000 0.794 82 A CB 0.224 18.496 19.000 -1.214 0.000 1.056 82 A HN 0.679 nan 8.150 nan 0.000 0.499 83 Y N -3.440 116.885 120.300 0.041 0.000 2.552 83 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 83 Y C 0.407 176.454 175.900 0.245 0.000 1.094 83 Y CA -0.619 57.563 58.100 0.137 0.000 1.028 83 Y CB 1.114 39.659 38.460 0.142 0.000 1.321 83 Y HN 0.752 nan 8.280 nan 0.000 0.456 84 E N 1.506 121.885 120.200 0.299 0.000 2.110 84 E HA -0.076 4.275 4.350 0.002 0.000 0.193 84 E C -1.076 175.674 176.600 0.249 0.000 0.988 84 E CA 1.625 58.160 56.400 0.225 0.000 0.804 84 E CB -0.707 29.081 29.700 0.147 0.000 0.745 84 E HN 0.667 nan 8.360 nan 0.000 0.458 85 P HA -0.171 nan 4.420 nan 0.000 0.216 85 P C 0.678 178.129 177.300 0.250 0.000 1.150 85 P CA 1.121 64.368 63.100 0.245 0.000 0.837 85 P CB -0.174 31.666 31.700 0.234 0.000 0.786 86 Y N 0.136 120.539 120.300 0.172 0.000 2.070 86 Y HA -0.245 4.306 4.550 0.002 0.000 0.280 86 Y C 2.185 178.010 175.900 -0.125 0.000 1.148 86 Y CA 0.961 59.014 58.100 -0.079 0.000 1.125 86 Y CB -0.851 37.301 38.460 -0.513 0.000 0.975 86 Y HN -0.207 nan 8.280 nan 0.000 0.492 87 L N 1.081 122.471 121.223 0.278 0.000 1.990 87 L HA -0.259 4.082 4.340 0.002 0.000 0.213 87 L C 2.293 179.235 176.870 0.120 0.000 1.072 87 L CA 2.467 57.425 54.840 0.198 0.000 0.755 87 L CB -1.088 41.080 42.059 0.182 0.000 0.889 87 L HN 0.429 nan 8.230 nan 0.000 0.432 88 E N -0.953 119.311 120.200 0.107 0.000 2.058 88 E HA -0.274 4.077 4.350 0.002 0.000 0.194 88 E C 2.203 178.821 176.600 0.030 0.000 0.997 88 E CA 1.554 57.992 56.400 0.063 0.000 0.801 88 E CB -0.267 29.471 29.700 0.063 0.000 0.746 88 E HN 0.447 nan 8.360 nan 0.000 0.450 89 L N 0.659 121.893 121.223 0.019 0.000 2.046 89 L HA -0.178 4.162 4.340 0.002 0.000 0.208 89 L C 2.271 179.120 176.870 -0.036 0.000 1.077 89 L CA 1.594 56.419 54.840 -0.026 0.000 0.747 89 L CB -0.715 41.315 42.059 -0.047 0.000 0.896 89 L HN 0.298 nan 8.230 nan 0.000 0.432 90 C N -0.217 119.074 119.300 -0.015 0.000 2.429 90 C HA -0.143 4.318 4.460 0.002 0.000 0.277 90 C C 2.543 177.538 174.990 0.009 0.000 1.262 90 C CA 0.950 59.973 59.018 0.008 0.000 1.733 90 C CB -0.909 26.862 27.740 0.051 0.000 2.010 90 C HN 0.594 nan 8.230 nan 0.000 0.483 91 E N 0.740 120.951 120.200 0.017 0.000 2.051 91 E HA -0.179 4.172 4.350 0.002 0.000 0.192 91 E C 1.943 178.534 176.600 -0.015 0.000 0.991 91 E CA 1.270 57.676 56.400 0.009 0.000 0.799 91 E CB -0.204 29.507 29.700 0.019 0.000 0.748 91 E HN 0.635 nan 8.360 nan 0.000 0.449 92 I N 0.726 121.281 120.570 -0.025 0.000 2.226 92 I HA -0.271 3.900 4.170 0.002 0.000 0.245 92 I C 2.358 178.430 176.117 -0.074 0.000 1.100 92 I CA 0.779 62.051 61.300 -0.046 0.000 1.374 92 I CB -0.166 37.804 38.000 -0.049 0.000 1.057 92 I HN 0.177 nan 8.210 nan 0.000 0.413 93 M N 0.045 119.587 119.600 -0.098 0.000 2.213 93 M HA -0.178 4.303 4.480 0.002 0.000 0.263 93 M C 1.859 178.092 176.300 -0.112 0.000 1.062 93 M CA 1.684 56.895 55.300 -0.149 0.000 1.105 93 M CB -1.721 30.752 32.600 -0.213 0.000 1.385 93 M HN 0.333 nan 8.290 nan 0.000 0.417 94 N N -0.380 118.283 118.700 -0.063 0.000 2.223 94 N HA -0.185 4.556 4.740 0.002 0.000 0.185 94 N C 1.773 177.232 175.510 -0.085 0.000 1.016 94 N CA 0.836 53.853 53.050 -0.054 0.000 0.863 94 N CB 0.068 38.545 38.487 -0.017 0.000 0.983 94 N HN 0.372 nan 8.380 nan 0.000 0.429 95 Q N 0.829 120.582 119.800 -0.077 0.000 2.089 95 Q HA 0.040 4.380 4.340 0.002 0.000 0.195 95 Q C 1.841 177.786 176.000 -0.092 0.000 0.963 95 Q CA 0.925 56.679 55.803 -0.081 0.000 0.834 95 Q CB -0.034 28.671 28.738 -0.056 0.000 0.906 95 Q HN 0.250 nan 8.270 nan 0.000 0.452 96 K N 0.553 120.904 120.400 -0.080 0.000 2.097 96 K HA 0.002 4.323 4.320 0.002 0.000 0.206 96 K C 0.860 177.423 176.600 -0.062 0.000 1.049 96 K CA 0.259 56.518 56.287 -0.046 0.000 0.933 96 K CB -0.496 31.996 32.500 -0.015 0.000 0.717 96 K HN 0.057 nan 8.250 nan 0.000 0.442 97 V N 5.203 124.995 119.914 -0.203 0.000 2.585 97 V HA 0.008 4.129 4.120 0.002 0.000 0.296 97 V C -1.976 173.957 176.094 -0.269 0.000 1.035 97 V CA -1.268 60.785 62.300 -0.412 0.000 1.084 97 V CB 0.456 31.991 31.823 -0.481 0.000 0.953 97 V HN 0.169 nan 8.190 nan 0.000 0.483 98 P HA 0.283 nan 4.420 nan 0.000 0.267 98 P C 0.112 177.251 177.300 -0.269 0.000 1.200 98 P CA 0.475 63.470 63.100 -0.175 0.000 0.772 98 P CB 0.759 32.409 31.700 -0.083 0.000 0.855 99 G N 1.426 109.996 108.800 -0.382 0.000 2.952 99 G HA2 -0.011 3.950 3.960 0.002 0.000 0.431 99 G HA3 -0.011 3.950 3.960 0.002 0.000 0.431 99 G C -1.088 173.167 174.900 -1.075 0.000 1.325 99 G CA -0.760 43.821 45.100 -0.864 0.000 1.146 99 G HN 0.564 nan 8.290 nan 0.000 0.581 100 D N 1.534 121.508 120.400 -0.709 0.000 2.713 100 D HA 0.579 5.220 4.640 0.002 0.000 0.229 100 D C 0.259 176.425 176.300 -0.224 0.000 1.136 100 D CA 0.157 53.933 54.000 -0.374 0.000 1.010 100 D CB -0.619 40.106 40.800 -0.124 0.000 1.084 100 D HN 0.574 nan 8.370 nan 0.000 0.495 101 F N -0.714 119.226 119.950 -0.016 0.000 2.773 101 F HA 0.645 5.173 4.527 0.002 0.000 0.314 101 F C -0.600 175.191 175.800 -0.015 0.000 1.160 101 F CA -1.991 56.001 58.000 -0.014 0.000 0.920 101 F CB 0.100 39.091 39.000 -0.014 0.000 1.323 101 F HN -0.057 nan 8.300 nan 0.000 0.457 102 A N 1.462 124.439 122.820 0.263 0.000 2.498 102 A HA 0.593 4.914 4.320 0.002 0.000 0.239 102 A C -0.313 177.403 177.584 0.219 0.000 1.068 102 A CA -0.165 51.966 52.037 0.157 0.000 0.766 102 A CB 0.076 19.140 19.000 0.107 0.000 1.003 102 A HN 0.689 nan 8.150 nan 0.000 0.497 103 K N 1.185 121.655 120.400 0.117 0.000 2.509 103 K HA 0.585 4.906 4.320 0.002 0.000 0.266 103 K C -1.201 175.439 176.600 0.067 0.000 0.987 103 K CA -0.834 55.522 56.287 0.114 0.000 0.868 103 K CB 2.582 35.125 32.500 0.072 0.000 1.421 103 K HN 0.717 nan 8.250 nan 0.000 0.444 104 K N 0.618 121.058 120.400 0.066 0.000 2.477 104 K HA 0.484 4.805 4.320 0.002 0.000 0.255 104 K C -1.183 175.453 176.600 0.060 0.000 0.952 104 K CA -0.763 55.558 56.287 0.056 0.000 0.826 104 K CB 2.476 35.009 32.500 0.054 0.000 1.331 104 K HN 0.436 nan 8.250 nan 0.000 0.437 105 T N 1.629 116.222 114.554 0.066 0.000 2.876 105 T HA 0.469 4.820 4.350 0.002 0.000 0.289 105 T C -1.492 173.249 174.700 0.069 0.000 1.014 105 T CA -0.673 61.474 62.100 0.078 0.000 0.986 105 T CB 1.192 70.119 68.868 0.097 0.000 1.021 105 T HN 0.371 nan 8.240 nan 0.000 0.458 106 L N 3.626 124.872 121.223 0.038 0.000 2.346 106 L HA 0.753 5.094 4.340 0.002 0.000 0.274 106 L C -1.688 175.130 176.870 -0.088 0.000 1.007 106 L CA -0.621 54.234 54.840 0.024 0.000 0.818 106 L CB 1.110 43.180 42.059 0.019 0.000 1.284 106 L HN 0.589 nan 8.230 nan 0.000 0.424 107 L N 5.628 126.749 121.223 -0.170 0.000 2.329 107 L HA 0.775 5.116 4.340 0.002 0.000 0.279 107 L C 0.029 176.829 176.870 -0.117 0.000 1.014 107 L CA -0.805 53.849 54.840 -0.310 0.000 0.814 107 L CB 1.715 43.278 42.059 -0.827 0.000 1.257 107 L HN 0.695 nan 8.230 nan 0.000 0.424 108 V N -0.560 119.292 119.914 -0.103 0.000 4.665 108 V HA 0.581 4.702 4.120 0.002 0.000 0.293 108 V C 0.267 176.374 176.094 0.022 0.000 1.444 108 V CA -0.133 62.162 62.300 -0.008 0.000 0.868 108 V CB 1.533 33.339 31.823 -0.028 0.000 1.311 108 V HN 0.718 nan 8.190 nan 0.000 0.455 109 T N 0.497 115.081 114.554 0.050 0.000 3.075 109 T HA 0.279 4.630 4.350 0.002 0.000 0.251 109 T C 0.646 175.377 174.700 0.052 0.000 0.979 109 T CA 0.932 63.080 62.100 0.080 0.000 1.033 109 T CB 0.191 69.151 68.868 0.154 0.000 1.104 109 T HN 1.109 nan 8.240 nan 0.000 0.473 110 T N -1.029 113.548 114.554 0.038 0.000 2.942 110 T HA 0.630 4.981 4.350 0.002 0.000 0.289 110 T C 1.548 176.251 174.700 0.004 0.000 1.044 110 T CA -0.047 62.072 62.100 0.031 0.000 1.023 110 T CB 1.661 70.556 68.868 0.045 0.000 1.123 110 T HN 0.048 nan 8.240 nan 0.000 0.512 111 G N 0.931 109.741 108.800 0.018 0.000 2.442 111 G HA2 -0.219 3.742 3.960 0.002 0.000 0.219 111 G HA3 -0.219 3.742 3.960 0.002 0.000 0.219 111 G C 1.756 176.660 174.900 0.007 0.000 1.141 111 G CA 1.276 46.385 45.100 0.014 0.000 0.763 111 G HN 1.057 nan 8.290 nan 0.000 0.554 112 S N 0.796 116.504 115.700 0.013 0.000 2.359 112 S HA -0.129 4.342 4.470 0.002 0.000 0.224 112 S C 1.983 176.587 174.600 0.007 0.000 1.035 112 S CA 1.699 59.901 58.200 0.003 0.000 1.018 112 S CB -0.471 62.731 63.200 0.003 0.000 0.876 112 S HN 0.576 nan 8.310 nan 0.000 0.448 113 E N 1.811 122.015 120.200 0.007 0.000 2.110 113 E HA -0.053 4.298 4.350 0.002 0.000 0.193 113 E C 2.478 179.061 176.600 -0.028 0.000 0.988 113 E CA 0.961 57.362 56.400 0.000 0.000 0.804 113 E CB -0.450 29.256 29.700 0.011 0.000 0.745 113 E HN 0.714 nan 8.360 nan 0.000 0.458 114 A N 1.031 123.819 122.820 -0.055 0.000 1.877 114 A HA -0.157 4.164 4.320 0.002 0.000 0.216 114 A C 2.517 180.063 177.584 -0.063 0.000 1.186 114 A CA 1.304 53.279 52.037 -0.102 0.000 0.620 114 A CB -0.706 18.192 19.000 -0.168 0.000 0.822 114 A HN 0.120 nan 8.150 nan 0.000 0.443 115 V N 0.295 120.192 119.914 -0.027 0.000 2.407 115 V HA -0.215 3.906 4.120 0.002 0.000 0.248 115 V C 2.522 178.614 176.094 -0.003 0.000 1.055 115 V CA 2.005 64.299 62.300 -0.011 0.000 1.049 115 V CB -0.757 31.069 31.823 0.005 0.000 0.662 115 V HN 0.529 nan 8.190 nan 0.000 0.455 116 E N 0.443 120.645 120.200 0.003 0.000 2.038 116 E HA -0.213 4.137 4.350 0.002 0.000 0.195 116 E C 2.139 178.708 176.600 -0.053 0.000 1.000 116 E CA 1.385 57.779 56.400 -0.011 0.000 0.803 116 E CB -0.422 29.273 29.700 -0.007 0.000 0.750 116 E HN 0.632 nan 8.360 nan 0.000 0.448 117 N N 0.697 119.370 118.700 -0.044 0.000 2.120 117 N HA -0.131 4.610 4.740 0.002 0.000 0.188 117 N C 1.899 177.382 175.510 -0.044 0.000 1.024 117 N CA 1.190 54.212 53.050 -0.046 0.000 0.852 117 N CB -0.180 38.282 38.487 -0.042 0.000 1.003 117 N HN 0.093 nan 8.380 nan 0.000 0.424 118 A N 1.101 123.897 122.820 -0.040 0.000 1.908 118 A HA -0.108 4.213 4.320 0.002 0.000 0.218 118 A C 2.563 180.134 177.584 -0.022 0.000 1.181 118 A CA 1.351 53.372 52.037 -0.027 0.000 0.627 118 A CB -0.751 18.237 19.000 -0.020 0.000 0.818 118 A HN 0.117 nan 8.150 nan 0.000 0.445 119 V N -0.025 119.871 119.914 -0.029 0.000 2.307 119 V HA -0.247 3.874 4.120 0.002 0.000 0.245 119 V C 2.435 178.488 176.094 -0.068 0.000 1.045 119 V CA 2.247 64.529 62.300 -0.031 0.000 1.024 119 V CB -0.642 31.166 31.823 -0.026 0.000 0.651 119 V HN 0.541 nan 8.190 nan 0.000 0.449 120 K N -0.152 120.191 120.400 -0.095 0.000 2.063 120 K HA -0.168 4.153 4.320 0.002 0.000 0.208 120 K C 2.041 178.611 176.600 -0.051 0.000 1.048 120 K CA 1.769 58.002 56.287 -0.089 0.000 0.928 120 K CB -0.360 32.091 32.500 -0.083 0.000 0.713 120 K HN 0.396 nan 8.250 nan 0.000 0.442 121 I N 0.875 121.423 120.570 -0.037 0.000 2.179 121 I HA -0.274 3.897 4.170 0.002 0.000 0.242 121 I C 2.527 178.634 176.117 -0.018 0.000 1.088 121 I CA 1.089 62.376 61.300 -0.022 0.000 1.357 121 I CB -0.377 37.614 38.000 -0.015 0.000 1.051 121 I HN 0.153 nan 8.210 nan 0.000 0.409 122 A N 0.919 123.731 122.820 -0.014 0.000 1.902 122 A HA -0.213 4.108 4.320 0.002 0.000 0.217 122 A C 2.390 179.970 177.584 -0.006 0.000 1.181 122 A CA 1.552 53.587 52.037 -0.004 0.000 0.623 122 A CB -0.566 18.439 19.000 0.009 0.000 0.818 122 A HN 0.326 nan 8.150 nan 0.000 0.443 123 R N -0.568 119.923 120.500 -0.015 0.000 2.073 123 R HA -0.062 4.279 4.340 0.002 0.000 0.234 123 R C 2.484 178.774 176.300 -0.017 0.000 1.134 123 R CA 1.252 57.343 56.100 -0.015 0.000 0.952 123 R CB -0.491 29.789 30.300 -0.032 0.000 0.850 123 R HN 0.499 nan 8.270 nan 0.000 0.433 124 A N 1.190 123.997 122.820 -0.022 0.000 1.930 124 A HA -0.060 4.261 4.320 0.002 0.000 0.217 124 A C 2.315 179.890 177.584 -0.016 0.000 1.175 124 A CA 1.591 53.616 52.037 -0.019 0.000 0.627 124 A CB -0.480 18.508 19.000 -0.020 0.000 0.815 124 A HN 0.398 nan 8.150 nan 0.000 0.443 125 A N -0.597 122.214 122.820 -0.016 0.000 1.968 125 A HA 0.011 4.332 4.320 0.002 0.000 0.217 125 A C 2.278 179.851 177.584 -0.018 0.000 1.169 125 A CA 2.155 54.182 52.037 -0.017 0.000 0.638 125 A CB -0.794 18.194 19.000 -0.019 0.000 0.812 125 A HN 0.730 nan 8.150 nan 0.000 0.446 126 T N -5.294 109.252 114.554 -0.014 0.000 3.014 126 T HA 0.160 4.511 4.350 0.002 0.000 0.250 126 T C 0.564 175.256 174.700 -0.014 0.000 1.060 126 T CA 0.526 62.618 62.100 -0.013 0.000 1.040 126 T CB 0.070 68.934 68.868 -0.006 0.000 0.971 126 T HN 0.271 nan 8.240 nan 0.000 0.497 127 K N 1.155 121.547 120.400 -0.013 0.000 3.167 127 K HA -0.121 4.200 4.320 0.002 0.000 0.272 127 K C -0.452 176.140 176.600 -0.013 0.000 1.137 127 K CA 0.546 56.825 56.287 -0.014 0.000 0.800 127 K CB -1.695 30.796 32.500 -0.016 0.000 1.253 127 K HN 0.637 nan 8.250 nan 0.000 0.497 128 R N -1.184 119.312 120.500 -0.008 0.000 2.837 128 R HA 0.461 4.802 4.340 0.002 0.000 0.271 128 R C 0.729 177.035 176.300 0.010 0.000 0.993 128 R CA -0.710 55.387 56.100 -0.004 0.000 0.931 128 R CB 1.414 31.712 30.300 -0.003 0.000 1.206 128 R HN -0.076 nan 8.270 nan 0.000 0.474 129 S N -0.405 115.306 115.700 0.019 0.000 2.539 129 S HA 0.136 4.607 4.470 0.002 0.000 0.226 129 S C 0.739 175.407 174.600 0.113 0.000 1.054 129 S CA 0.012 58.242 58.200 0.051 0.000 0.910 129 S CB 0.854 64.083 63.200 0.049 0.000 0.818 129 S HN 0.736 nan 8.310 nan 0.000 0.490 130 G N 1.888 110.756 108.800 0.115 0.000 2.537 130 G HA2 0.502 4.463 3.960 0.002 0.000 0.273 130 G HA3 0.502 4.463 3.960 0.002 0.000 0.273 130 G C -0.329 174.698 174.900 0.211 0.000 1.189 130 G CA -0.108 45.125 45.100 0.222 0.000 0.881 130 G HN 0.319 nan 8.290 nan 0.000 0.535 131 T N -2.166 112.542 114.554 0.257 0.000 2.900 131 T HA 0.649 5.000 4.350 0.002 0.000 0.303 131 T C -0.683 174.112 174.700 0.158 0.000 1.142 131 T CA -0.724 61.483 62.100 0.179 0.000 1.007 131 T CB 1.657 70.629 68.868 0.173 0.000 1.156 131 T HN 0.381 nan 8.240 nan 0.000 0.490 132 I N 1.701 122.314 120.570 0.071 0.000 2.406 132 I HA 0.700 4.871 4.170 0.002 0.000 0.290 132 I C 0.201 176.252 176.117 -0.110 0.000 0.999 132 I CA -0.963 60.320 61.300 -0.030 0.000 1.124 132 I CB 1.645 39.570 38.000 -0.124 0.000 1.289 132 I HN 1.047 nan 8.210 nan 0.000 0.441 133 A N 5.731 128.465 122.820 -0.144 0.000 2.387 133 A HA 0.894 5.215 4.320 0.002 0.000 0.303 133 A C -1.222 176.252 177.584 -0.182 0.000 1.145 133 A CA -0.416 51.601 52.037 -0.034 0.000 0.801 133 A CB 1.068 20.120 19.000 0.087 0.000 1.342 133 A HN 0.483 nan 8.150 nan 0.000 0.440 134 F N 0.331 120.399 119.950 0.196 0.000 2.497 134 F HA 0.502 5.030 4.527 0.002 0.000 0.331 134 F C 1.340 177.210 175.800 0.117 0.000 1.060 134 F CA -0.140 57.968 58.000 0.180 0.000 0.989 134 F CB 1.490 40.679 39.000 0.315 0.000 1.245 134 F HN 0.574 nan 8.300 nan 0.000 0.486 135 S N -0.045 115.831 115.700 0.294 0.000 2.562 135 S HA 0.409 4.880 4.470 0.002 0.000 0.281 135 S C 0.974 175.639 174.600 0.109 0.000 1.333 135 S CA -0.118 58.170 58.200 0.148 0.000 1.052 135 S CB 0.603 63.871 63.200 0.113 0.000 0.884 135 S HN 1.523 nan 8.310 nan 0.000 0.506 136 G N 1.056 109.877 108.800 0.036 0.000 2.189 136 G HA2 -0.094 3.867 3.960 0.002 0.000 0.267 136 G HA3 -0.094 3.867 3.960 0.002 0.000 0.267 136 G C 0.361 175.257 174.900 -0.007 0.000 0.975 136 G CA 0.133 45.228 45.100 -0.009 0.000 0.644 136 G HN 1.606 nan 8.290 nan 0.000 0.537 137 A N -0.659 122.173 122.820 0.020 0.000 2.366 137 A HA 0.662 4.983 4.320 0.002 0.000 0.249 137 A C -0.383 177.120 177.584 -0.136 0.000 1.084 137 A CA 0.266 52.254 52.037 -0.082 0.000 0.794 137 A CB 0.675 19.693 19.000 0.030 0.000 1.034 137 A HN 1.480 nan 8.150 nan 0.000 0.491 138 Y N 0.678 120.686 120.300 -0.487 0.000 2.354 138 Y HA 0.489 5.040 4.550 0.001 0.000 0.330 138 Y C 0.073 175.649 175.900 -0.541 0.000 1.011 138 Y CA -0.556 57.305 58.100 -0.399 0.000 1.099 138 Y CB 1.414 39.724 38.460 -0.250 0.000 1.179 138 Y HN 0.777 nan 8.280 nan 0.000 0.442 139 H N 3.599 122.241 119.070 -0.713 0.000 3.398 139 H HA 0.478 5.035 4.556 0.001 0.000 0.260 139 H C 0.517 175.544 175.328 -0.501 0.000 1.189 139 H CA 0.385 56.182 56.048 -0.419 0.000 1.145 139 H CB 1.230 30.875 29.762 -0.195 0.000 1.599 139 H HN 0.852 nan 8.280 nan 0.000 0.615 140 G N 0.766 109.037 108.800 -0.882 0.000 2.355 140 G HA2 -0.078 3.883 3.960 0.002 0.000 0.619 140 G HA3 -0.078 3.883 3.960 0.002 0.000 0.619 140 G C -0.400 174.272 174.900 -0.380 0.000 1.337 140 G CA -1.000 43.823 45.100 -0.462 0.000 0.993 140 G HN 0.157 nan 8.290 nan 0.000 0.599 141 R N -0.116 120.290 120.500 -0.157 0.000 2.507 141 R HA 0.276 4.617 4.340 0.002 0.000 0.298 141 R C 1.089 177.357 176.300 -0.053 0.000 0.999 141 R CA 0.508 56.553 56.100 -0.092 0.000 1.082 141 R CB 0.503 30.793 30.300 -0.016 0.000 1.246 141 R HN 0.765 nan 8.270 nan 0.000 0.553 142 T N -3.030 111.509 114.554 -0.025 0.000 2.899 142 T HA 0.120 4.471 4.350 0.002 0.000 0.284 142 T C 0.960 175.690 174.700 0.050 0.000 1.004 142 T CA -0.561 61.563 62.100 0.041 0.000 1.043 142 T CB 1.264 70.183 68.868 0.085 0.000 1.013 142 T HN 0.125 nan 8.240 nan 0.000 0.518 143 H N -0.343 118.749 119.070 0.038 0.000 2.292 143 H HA -0.132 4.424 4.556 0.001 0.000 0.292 143 H C 1.662 177.011 175.328 0.034 0.000 1.100 143 H CA 2.857 58.926 56.048 0.035 0.000 1.238 143 H CB -0.491 29.300 29.762 0.048 0.000 1.355 143 H HN 0.757 nan 8.280 nan 0.000 0.484 144 Y N 1.020 121.381 120.300 0.101 0.000 2.181 144 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 144 Y C 2.723 178.615 175.900 -0.013 0.000 1.146 144 Y CA 1.814 59.930 58.100 0.028 0.000 1.164 144 Y CB -0.408 38.058 38.460 0.010 0.000 0.982 144 Y HN 0.366 nan 8.280 nan 0.000 0.515 145 T N -1.890 112.693 114.554 0.048 0.000 3.035 145 T HA -0.107 4.244 4.350 0.002 0.000 0.268 145 T C 1.933 176.547 174.700 -0.143 0.000 1.109 145 T CA 1.131 63.197 62.100 -0.056 0.000 1.119 145 T CB -0.620 68.226 68.868 -0.036 0.000 0.900 145 T HN 0.362 nan 8.240 nan 0.000 0.503 146 L N 0.544 121.691 121.223 -0.126 0.000 2.109 146 L HA 0.101 4.442 4.340 0.002 0.000 0.207 146 L C 3.251 180.053 176.870 -0.114 0.000 1.086 146 L CA 1.101 55.868 54.840 -0.121 0.000 0.760 146 L CB -0.680 41.326 42.059 -0.088 0.000 0.910 146 L HN 0.380 nan 8.230 nan 0.000 0.437 147 A N 0.142 122.859 122.820 -0.171 0.000 1.898 147 A HA -0.150 4.171 4.320 0.002 0.000 0.216 147 A C 2.216 179.672 177.584 -0.213 0.000 1.181 147 A CA 1.246 53.154 52.037 -0.215 0.000 0.620 147 A CB -0.602 18.194 19.000 -0.340 0.000 0.819 147 A HN 0.338 nan 8.150 nan 0.000 0.442 148 L N -0.208 120.866 121.223 -0.247 0.000 2.083 148 L HA -0.082 4.259 4.340 0.002 0.000 0.209 148 L C 0.815 177.738 176.870 0.088 0.000 1.083 148 L CA 0.673 55.450 54.840 -0.105 0.000 0.752 148 L CB -0.841 41.144 42.059 -0.123 0.000 0.899 148 L HN 0.187 nan 8.230 nan 0.000 0.433 149 T N 0.852 115.411 114.554 0.007 0.000 2.831 149 T HA 0.100 4.451 4.350 0.002 0.000 0.291 149 T C 0.834 175.553 174.700 0.031 0.000 0.981 149 T CA 0.123 62.202 62.100 -0.035 0.000 1.174 149 T CB 0.727 69.490 68.868 -0.174 0.000 0.929 149 T HN 0.378 nan 8.240 nan 0.000 0.532 150 G N 3.561 112.395 108.800 0.056 0.000 3.316 150 G HA2 0.393 4.354 3.960 0.002 0.000 0.255 150 G HA3 0.393 4.354 3.960 0.002 0.000 0.255 150 G C -0.001 174.942 174.900 0.071 0.000 0.880 150 G CA -0.308 44.827 45.100 0.059 0.000 1.956 150 G HN 0.652 nan 8.290 nan 0.000 0.634 151 K N 0.863 121.330 120.400 0.112 0.000 2.575 151 K HA 0.196 4.517 4.320 0.002 0.000 0.271 151 K C 0.151 176.844 176.600 0.155 0.000 1.013 151 K CA -0.673 55.693 56.287 0.131 0.000 0.939 151 K CB 1.022 33.670 32.500 0.247 0.000 1.328 151 K HN -0.077 nan 8.250 nan 0.000 0.450 152 V N 1.885 121.833 119.914 0.057 0.000 2.446 152 V HA 0.007 4.128 4.120 0.002 0.000 0.244 152 V C 0.698 176.800 176.094 0.013 0.000 1.039 152 V CA 0.927 63.254 62.300 0.045 0.000 1.045 152 V CB -0.423 31.409 31.823 0.014 0.000 0.681 152 V HN 0.729 nan 8.190 nan 0.000 0.459 153 N N 0.999 119.670 118.700 -0.048 0.000 2.421 153 N HA 0.277 5.018 4.740 0.002 0.000 0.285 153 N C -1.613 173.729 175.510 -0.280 0.000 1.027 153 N CA -1.773 51.213 53.050 -0.106 0.000 0.918 153 N CB 2.131 40.586 38.487 -0.053 0.000 1.152 153 N HN -0.026 nan 8.380 nan 0.000 0.485 154 P HA -0.015 nan 4.420 nan 0.000 0.245 154 P C 0.675 177.943 177.300 -0.053 0.000 1.199 154 P CA 0.582 63.575 63.100 -0.178 0.000 0.807 154 P CB 0.172 31.776 31.700 -0.159 0.000 1.002 155 Y N 2.269 122.590 120.300 0.035 0.000 2.218 155 Y HA -0.279 4.272 4.550 0.001 0.000 0.272 155 Y C 1.593 177.492 175.900 -0.002 0.000 1.280 155 Y CA 1.305 59.430 58.100 0.041 0.000 1.117 155 Y CB -1.022 37.488 38.460 0.084 0.000 0.924 155 Y HN 0.173 nan 8.280 nan 0.000 0.522 156 S N -1.698 114.084 115.700 0.137 0.000 2.825 156 S HA 0.675 5.146 4.470 0.002 0.000 0.242 156 S C -0.286 174.323 174.600 0.016 0.000 0.980 156 S CA -0.435 57.791 58.200 0.043 0.000 1.107 156 S CB 0.202 63.412 63.200 0.017 0.000 1.172 156 S HN 0.371 nan 8.310 nan 0.000 0.483 157 A N 0.600 123.427 122.820 0.011 0.000 2.354 157 A HA 0.754 5.075 4.320 0.002 0.000 0.269 157 A C 1.515 179.096 177.584 -0.004 0.000 1.109 157 A CA 0.140 52.175 52.037 -0.003 0.000 0.800 157 A CB -0.420 18.570 19.000 -0.017 0.000 1.045 157 A HN 1.729 nan 8.150 nan 0.000 0.489 158 G N 0.947 109.745 108.800 -0.004 0.000 2.245 158 G HA2 -0.331 3.630 3.960 0.002 0.000 0.264 158 G HA3 -0.331 3.630 3.960 0.002 0.000 0.264 158 G C 0.818 175.719 174.900 0.002 0.000 0.985 158 G CA 1.095 46.194 45.100 -0.002 0.000 0.625 158 G HN 0.675 nan 8.290 nan 0.000 0.536 159 M N 0.672 120.272 119.600 -0.000 0.000 2.556 159 M HA 0.418 4.899 4.480 0.002 0.000 0.245 159 M C 1.523 177.832 176.300 0.015 0.000 1.128 159 M CA 1.347 56.649 55.300 0.004 0.000 1.069 159 M CB 0.241 32.829 32.600 -0.020 0.000 1.469 159 M HN 1.437 nan 8.290 nan 0.000 0.494 160 G N 0.831 109.637 108.800 0.010 0.000 2.685 160 G HA2 -0.187 3.774 3.960 0.002 0.000 0.387 160 G HA3 -0.187 3.774 3.960 0.002 0.000 0.387 160 G C -0.776 174.130 174.900 0.010 0.000 1.324 160 G CA -1.128 43.979 45.100 0.012 0.000 0.878 160 G HN 0.199 nan 8.290 nan 0.000 0.527 161 L N 0.714 121.940 121.223 0.006 0.000 2.416 161 L HA 0.367 4.708 4.340 0.002 0.000 0.272 161 L C 1.366 178.240 176.870 0.008 0.000 1.161 161 L CA -0.622 54.215 54.840 -0.005 0.000 0.845 161 L CB 0.616 42.665 42.059 -0.018 0.000 1.119 161 L HN 0.513 nan 8.230 nan 0.000 0.464 162 M N 2.627 122.223 119.600 -0.007 0.000 2.197 162 M HA 0.333 4.814 4.480 0.002 0.000 0.305 162 M C -1.929 174.357 176.300 -0.024 0.000 1.162 162 M CA -2.149 53.159 55.300 0.013 0.000 1.099 162 M CB -0.520 32.064 32.600 -0.026 0.000 1.430 162 M HN 0.244 nan 8.290 nan 0.000 0.481 163 P HA -0.004 nan 4.420 nan 0.000 0.261 163 P C 0.122 177.346 177.300 -0.127 0.000 1.158 163 P CA 0.390 63.471 63.100 -0.032 0.000 0.758 163 P CB 0.101 31.849 31.700 0.080 0.000 0.763 164 G N 1.371 110.061 108.800 -0.184 0.000 2.553 164 G HA2 0.143 4.103 3.960 0.002 0.000 0.278 164 G HA3 0.143 4.103 3.960 0.002 0.000 0.278 164 G C -0.365 174.401 174.900 -0.223 0.000 1.349 164 G CA -0.539 44.397 45.100 -0.273 0.000 1.037 164 G HN 0.803 nan 8.290 nan 0.000 0.508 165 H N -3.474 115.452 119.070 -0.240 0.000 2.839 165 H HA -0.141 4.416 4.556 0.002 0.000 0.298 165 H C -0.808 174.342 175.328 -0.298 0.000 1.224 165 H CA 0.006 55.936 56.048 -0.197 0.000 1.144 165 H CB -1.602 28.208 29.762 0.080 0.000 1.372 165 H HN 0.244 nan 8.280 nan 0.000 0.408 166 V N 1.631 121.213 119.914 -0.553 0.000 2.524 166 V HA 0.318 4.439 4.120 0.002 0.000 0.297 166 V C -0.368 175.337 176.094 -0.648 0.000 1.035 166 V CA -0.732 61.329 62.300 -0.398 0.000 0.867 166 V CB 1.064 32.682 31.823 -0.341 0.000 1.004 166 V HN 0.191 nan 8.190 nan 0.000 0.426 167 Y N 2.997 123.269 120.300 -0.047 0.000 2.457 167 Y HA 0.771 5.322 4.550 0.001 0.000 0.333 167 Y C 0.342 176.169 175.900 -0.121 0.000 1.119 167 Y CA -0.940 57.118 58.100 -0.070 0.000 1.143 167 Y CB 1.322 39.741 38.460 -0.069 0.000 1.230 167 Y HN 0.513 nan 8.280 nan 0.000 0.469 168 R N 1.488 121.995 120.500 0.012 0.000 2.338 168 R HA 0.784 5.125 4.340 0.002 0.000 0.317 168 R C -1.191 175.045 176.300 -0.106 0.000 0.968 168 R CA -0.354 55.710 56.100 -0.060 0.000 0.849 168 R CB 0.598 30.884 30.300 -0.024 0.000 1.128 168 R HN 0.816 nan 8.270 nan 0.000 0.448 169 A N 4.395 127.071 122.820 -0.240 0.000 2.322 169 A HA 0.618 4.938 4.320 0.002 0.000 0.327 169 A C -0.990 176.611 177.584 0.028 0.000 1.134 169 A CA -0.838 51.051 52.037 -0.246 0.000 0.831 169 A CB 0.964 19.563 19.000 -0.668 0.000 1.288 169 A HN 0.662 nan 8.150 nan 0.000 0.472 170 L N 1.184 122.512 121.223 0.174 0.000 2.276 170 L HA 0.259 4.600 4.340 0.002 0.000 0.286 170 L C -0.641 176.477 176.870 0.414 0.000 1.061 170 L CA -0.360 54.630 54.840 0.250 0.000 0.807 170 L CB 0.754 42.889 42.059 0.127 0.000 1.177 170 L HN 0.771 nan 8.230 nan 0.000 0.429 171 Y N 6.229 126.659 120.300 0.216 0.000 2.377 171 Y HA 0.192 4.743 4.550 0.001 0.000 0.330 171 Y C -1.755 174.005 175.900 -0.232 0.000 1.108 171 Y CA -1.792 56.261 58.100 -0.079 0.000 1.308 171 Y CB 0.812 39.211 38.460 -0.102 0.000 1.216 171 Y HN 0.357 nan 8.280 nan 0.000 0.518 172 P HA -0.015 nan 4.420 nan 0.000 0.263 172 P C -0.857 176.305 177.300 -0.230 0.000 1.195 172 P CA 0.184 62.971 63.100 -0.523 0.000 0.762 172 P CB 0.630 31.753 31.700 -0.961 0.000 0.799 173 C N 6.371 125.596 119.300 -0.124 0.000 3.354 173 C HA 0.289 4.750 4.460 0.002 0.000 0.314 173 C C -1.693 173.269 174.990 -0.046 0.000 1.019 173 C CA -1.403 57.554 59.018 -0.101 0.000 1.293 173 C CB 0.070 27.673 27.740 -0.228 0.000 1.747 173 C HN 0.373 nan 8.230 nan 0.000 0.580 174 P HA -0.138 nan 4.420 nan 0.000 0.216 174 P C 1.627 178.925 177.300 -0.004 0.000 1.150 174 P CA 0.950 64.047 63.100 -0.004 0.000 0.837 174 P CB 0.105 31.809 31.700 0.006 0.000 0.786 175 L N -1.181 120.031 121.223 -0.018 0.000 2.263 175 L HA -0.159 4.182 4.340 0.002 0.000 0.216 175 L C 1.155 177.891 176.870 -0.222 0.000 1.111 175 L CA 2.038 56.834 54.840 -0.073 0.000 0.773 175 L CB -1.002 41.022 42.059 -0.059 0.000 0.906 175 L HN 0.153 nan 8.230 nan 0.000 0.439 176 H N -0.957 118.133 119.070 0.033 0.000 2.475 176 H HA 0.397 4.954 4.556 0.002 0.000 0.276 176 H C 1.256 176.581 175.328 -0.006 0.000 1.126 176 H CA 0.244 56.300 56.048 0.012 0.000 1.023 176 H CB 0.004 29.766 29.762 0.000 0.000 1.669 176 H HN 0.273 nan 8.280 nan 0.000 0.573 177 G N 1.672 110.515 108.800 0.070 0.000 2.221 177 G HA2 -0.265 3.696 3.960 0.002 0.000 0.265 177 G HA3 -0.265 3.696 3.960 0.002 0.000 0.265 177 G C 0.098 175.019 174.900 0.034 0.000 1.041 177 G CA 0.122 45.246 45.100 0.041 0.000 0.807 177 G HN 0.419 nan 8.290 nan 0.000 0.502 178 I N 1.999 122.584 120.570 0.025 0.000 2.437 178 I HA 0.304 4.475 4.170 0.002 0.000 0.279 178 I C 0.928 177.035 176.117 -0.017 0.000 1.028 178 I CA -0.400 60.906 61.300 0.009 0.000 1.142 178 I CB 1.359 39.362 38.000 0.006 0.000 1.266 178 I HN 0.320 nan 8.210 nan 0.000 0.461 179 S N 3.583 119.282 115.700 -0.002 0.000 2.624 179 S HA 0.239 4.710 4.470 0.002 0.000 0.263 179 S C 0.924 175.517 174.600 -0.011 0.000 1.287 179 S CA -0.526 57.672 58.200 -0.003 0.000 0.990 179 S CB 1.224 64.437 63.200 0.021 0.000 0.950 179 S HN 0.621 nan 8.310 nan 0.000 0.561 180 E N 0.369 120.574 120.200 0.009 0.000 2.204 180 E HA -0.150 4.201 4.350 0.002 0.000 0.195 180 E C 0.985 177.683 176.600 0.164 0.000 0.990 180 E CA 1.163 57.611 56.400 0.081 0.000 0.821 180 E CB -0.193 29.614 29.700 0.178 0.000 0.750 180 E HN 0.619 nan 8.360 nan 0.000 0.477 181 D N 1.056 121.522 120.400 0.110 0.000 2.117 181 D HA -0.136 4.505 4.640 0.002 0.000 0.198 181 D C 1.529 177.897 176.300 0.112 0.000 0.982 181 D CA 0.922 54.989 54.000 0.112 0.000 0.828 181 D CB -0.212 40.634 40.800 0.077 0.000 0.967 181 D HN 0.113 nan 8.370 nan 0.000 0.464 182 D N 0.512 120.961 120.400 0.081 0.000 2.097 182 D HA -0.115 4.526 4.640 0.002 0.000 0.195 182 D C 2.007 178.366 176.300 0.098 0.000 0.989 182 D CA 1.269 55.313 54.000 0.073 0.000 0.827 182 D CB -0.299 40.529 40.800 0.047 0.000 0.966 182 D HN 0.141 nan 8.370 nan 0.000 0.456 183 A N 1.447 124.331 122.820 0.106 0.000 1.858 183 A HA -0.163 4.158 4.320 0.002 0.000 0.216 183 A C 2.236 179.981 177.584 0.268 0.000 1.190 183 A CA 1.004 53.144 52.037 0.172 0.000 0.617 183 A CB -0.594 18.423 19.000 0.028 0.000 0.827 183 A HN 0.104 nan 8.150 nan 0.000 0.443 184 I N 0.049 120.800 120.570 0.302 0.000 2.226 184 I HA -0.239 3.932 4.170 0.002 0.000 0.245 184 I C 2.918 179.130 176.117 0.159 0.000 1.100 184 I CA 1.440 62.868 61.300 0.212 0.000 1.374 184 I CB -1.587 36.534 38.000 0.203 0.000 1.057 184 I HN 0.377 nan 8.210 nan 0.000 0.413 185 A N 0.905 123.836 122.820 0.186 0.000 1.933 185 A HA -0.196 4.125 4.320 0.002 0.000 0.218 185 A C 2.487 180.128 177.584 0.094 0.000 1.175 185 A CA 2.103 54.249 52.037 0.182 0.000 0.628 185 A CB -0.769 18.305 19.000 0.122 0.000 0.814 185 A HN 0.565 nan 8.150 nan 0.000 0.444 186 S N -0.209 115.521 115.700 0.051 0.000 2.447 186 S HA -0.038 4.433 4.470 0.002 0.000 0.233 186 S C 1.760 176.282 174.600 -0.129 0.000 1.006 186 S CA 1.206 59.401 58.200 -0.009 0.000 0.957 186 S CB -0.646 62.566 63.200 0.019 0.000 0.773 186 S HN 0.510 nan 8.310 nan 0.000 0.507 187 I N 1.025 121.468 120.570 -0.211 0.000 2.333 187 I HA -0.094 4.077 4.170 0.002 0.000 0.246 187 I C 2.728 178.373 176.117 -0.787 0.000 1.106 187 I CA 1.087 62.071 61.300 -0.527 0.000 1.411 187 I CB -0.522 37.152 38.000 -0.543 0.000 1.082 187 I HN 0.333 nan 8.210 nan 0.000 0.420 188 H N 0.669 119.547 119.070 -0.320 0.000 2.389 188 H HA -0.110 4.447 4.556 0.001 0.000 0.299 188 H C 2.279 177.552 175.328 -0.091 0.000 1.081 188 H CA 1.187 57.154 56.048 -0.134 0.000 1.345 188 H CB -0.206 29.582 29.762 0.045 0.000 1.393 188 H HN 0.272 nan 8.280 nan 0.000 0.520 189 R N 0.765 121.269 120.500 0.006 0.000 2.091 189 R HA -0.108 4.233 4.340 0.002 0.000 0.238 189 R C 2.342 178.615 176.300 -0.045 0.000 1.136 189 R CA 1.178 57.279 56.100 0.002 0.000 0.959 189 R CB -0.191 30.107 30.300 -0.002 0.000 0.856 189 R HN 0.209 nan 8.270 nan 0.000 0.437 190 I N -0.114 120.360 120.570 -0.160 0.000 2.179 190 I HA -0.302 3.869 4.170 0.002 0.000 0.242 190 I C 1.975 178.034 176.117 -0.098 0.000 1.088 190 I CA 1.490 62.678 61.300 -0.187 0.000 1.357 190 I CB -0.383 37.427 38.000 -0.316 0.000 1.051 190 I HN 0.198 nan 8.210 nan 0.000 0.409 191 F N 0.908 120.774 119.950 -0.140 0.000 2.120 191 F HA -0.309 4.219 4.527 0.001 0.000 0.300 191 F C 2.679 178.417 175.800 -0.103 0.000 1.095 191 F CA 1.289 59.200 58.000 -0.148 0.000 1.249 191 F CB -0.235 38.694 39.000 -0.118 0.000 0.995 191 F HN 0.008 nan 8.300 nan 0.000 0.480 192 K N 0.210 120.698 120.400 0.147 0.000 2.186 192 K HA -0.058 4.263 4.320 0.002 0.000 0.202 192 K C 1.234 177.851 176.600 0.027 0.000 1.052 192 K CA 1.228 57.559 56.287 0.072 0.000 0.965 192 K CB 0.061 32.604 32.500 0.072 0.000 0.746 192 K HN 0.141 nan 8.250 nan 0.000 0.457 193 N N -0.193 118.515 118.700 0.012 0.000 2.439 193 N HA 0.006 4.747 4.740 0.002 0.000 0.176 193 N C 0.507 176.009 175.510 -0.013 0.000 1.029 193 N CA 0.954 54.006 53.050 0.003 0.000 0.886 193 N CB 0.621 39.115 38.487 0.013 0.000 1.057 193 N HN 0.127 nan 8.380 nan 0.000 0.437 194 D N -1.187 119.172 120.400 -0.070 0.000 2.448 194 D HA 0.297 4.938 4.640 0.002 0.000 0.256 194 D C -0.438 175.684 176.300 -0.296 0.000 1.108 194 D CA 0.268 54.199 54.000 -0.115 0.000 0.848 194 D CB 1.210 41.997 40.800 -0.022 0.000 1.281 194 D HN 0.108 nan 8.370 nan 0.000 0.509 195 A N 1.129 123.734 122.820 -0.359 0.000 2.485 195 A HA 0.621 4.942 4.320 0.002 0.000 0.285 195 A C -0.612 176.889 177.584 -0.139 0.000 1.045 195 A CA -0.461 51.359 52.037 -0.362 0.000 0.792 195 A CB 1.237 19.764 19.000 -0.789 0.000 1.307 195 A HN 0.059 nan 8.150 nan 0.000 0.406 196 A N 3.886 126.629 122.820 -0.127 0.000 2.425 196 A HA 0.608 4.929 4.320 0.002 0.000 0.242 196 A C -1.252 176.168 177.584 -0.273 0.000 1.077 196 A CA -0.930 51.006 52.037 -0.168 0.000 0.781 196 A CB -0.229 18.679 19.000 -0.153 0.000 1.020 196 A HN 0.537 nan 8.150 nan 0.000 0.494 197 P HA -0.250 nan 4.420 nan 0.000 0.216 197 P C 1.185 178.305 177.300 -0.300 0.000 1.154 197 P CA 1.800 64.435 63.100 -0.775 0.000 0.865 197 P CB 0.046 30.999 31.700 -1.246 0.000 0.789 198 E N -0.964 119.104 120.200 -0.220 0.000 2.463 198 E HA -0.174 4.177 4.350 0.002 0.000 0.201 198 E C 0.526 177.075 176.600 -0.085 0.000 1.045 198 E CA 1.097 57.428 56.400 -0.116 0.000 0.872 198 E CB -0.752 28.892 29.700 -0.093 0.000 0.797 198 E HN 0.305 nan 8.360 nan 0.000 0.538 199 D N 0.323 120.667 120.400 -0.094 0.000 2.433 199 D HA 0.165 4.806 4.640 0.002 0.000 0.211 199 D C -0.062 176.225 176.300 -0.021 0.000 1.114 199 D CA -0.195 53.767 54.000 -0.063 0.000 0.837 199 D CB 0.673 41.419 40.800 -0.088 0.000 0.984 199 D HN 0.117 nan 8.370 nan 0.000 0.505 200 I N 1.659 122.224 120.570 -0.009 0.000 2.307 200 I HA 0.224 4.395 4.170 0.002 0.000 0.289 200 I C 1.386 177.534 176.117 0.051 0.000 1.021 200 I CA -0.427 60.906 61.300 0.055 0.000 1.224 200 I CB 1.016 39.088 38.000 0.121 0.000 1.376 200 I HN -0.202 nan 8.210 nan 0.000 0.470 201 A N 5.456 128.311 122.820 0.057 0.000 1.929 201 A HA 0.453 4.774 4.320 0.002 0.000 0.216 201 A C 1.042 178.659 177.584 0.053 0.000 1.176 201 A CA 1.273 53.335 52.037 0.043 0.000 0.628 201 A CB 0.155 19.178 19.000 0.038 0.000 0.816 201 A HN 0.802 nan 8.150 nan 0.000 0.444 202 A N -1.740 121.125 122.820 0.075 0.000 2.601 202 A HA 0.634 4.955 4.320 0.002 0.000 0.291 202 A C -1.351 176.285 177.584 0.087 0.000 1.075 202 A CA -0.500 51.583 52.037 0.076 0.000 0.671 202 A CB 0.450 19.486 19.000 0.060 0.000 1.277 202 A HN 0.228 nan 8.150 nan 0.000 0.417 203 I N 1.479 122.107 120.570 0.097 0.000 2.382 203 I HA 0.414 4.585 4.170 0.002 0.000 0.286 203 I C -0.760 175.452 176.117 0.159 0.000 1.002 203 I CA -0.849 60.520 61.300 0.114 0.000 1.135 203 I CB 1.808 39.894 38.000 0.143 0.000 1.288 203 I HN 0.360 nan 8.210 nan 0.000 0.448 204 V N 7.748 127.751 119.914 0.148 0.000 2.407 204 V HA 0.507 4.628 4.120 0.002 0.000 0.278 204 V C -0.095 176.222 176.094 0.372 0.000 1.037 204 V CA -0.507 61.874 62.300 0.135 0.000 0.900 204 V CB 1.790 33.541 31.823 -0.121 0.000 0.983 204 V HN 0.560 nan 8.190 nan 0.000 0.459 205 I N 2.913 123.708 120.570 0.376 0.000 2.827 205 I HA 0.510 4.681 4.170 0.002 0.000 0.298 205 I C -0.655 175.667 176.117 0.341 0.000 1.235 205 I CA -0.574 60.991 61.300 0.441 0.000 1.021 205 I CB 2.843 41.033 38.000 0.316 0.000 1.259 205 I HN 0.629 nan 8.210 nan 0.000 0.427 206 E N 7.532 127.922 120.200 0.318 0.000 2.167 206 E HA 0.254 4.605 4.350 0.002 0.000 0.284 206 E C -1.961 174.769 176.600 0.216 0.000 1.016 206 E CA -1.537 54.987 56.400 0.207 0.000 0.817 206 E CB 1.381 31.128 29.700 0.077 0.000 1.080 206 E HN 0.393 nan 8.360 nan 0.000 0.397 207 P HA -0.165 nan 4.420 nan 0.000 0.216 207 P C -0.306 177.093 177.300 0.165 0.000 1.150 207 P CA 0.998 64.196 63.100 0.163 0.000 0.843 207 P CB 0.336 32.111 31.700 0.125 0.000 0.787 208 V N -0.132 119.833 119.914 0.085 0.000 2.524 208 V HA 0.152 4.273 4.120 0.002 0.000 0.297 208 V C -0.162 175.888 176.094 -0.073 0.000 1.035 208 V CA -0.828 61.478 62.300 0.011 0.000 0.867 208 V CB 1.693 33.450 31.823 -0.110 0.000 1.004 208 V HN -0.097 nan 8.190 nan 0.000 0.426 209 Q N 2.246 121.964 119.800 -0.137 0.000 2.311 209 Q HA 0.256 4.596 4.340 0.002 0.000 0.272 209 Q C 1.094 177.060 176.000 -0.056 0.000 1.012 209 Q CA 0.609 56.308 55.803 -0.174 0.000 0.891 209 Q CB 1.664 30.205 28.738 -0.329 0.000 1.201 209 Q HN 0.940 nan 8.270 nan 0.000 0.391 210 G N 2.241 111.038 108.800 -0.004 0.000 2.655 210 G HA2 -0.150 3.811 3.960 0.002 0.000 0.217 210 G HA3 -0.150 3.811 3.960 0.002 0.000 0.217 210 G C 0.844 175.853 174.900 0.182 0.000 1.279 210 G CA -0.011 45.169 45.100 0.133 0.000 0.870 210 G HN 0.534 nan 8.290 nan 0.000 0.560 211 E N 1.157 121.374 120.200 0.028 0.000 2.268 211 E HA -0.057 4.294 4.350 0.002 0.000 0.195 211 E C 2.540 179.130 176.600 -0.016 0.000 0.995 211 E CA 0.855 57.224 56.400 -0.052 0.000 0.836 211 E CB -0.668 28.904 29.700 -0.213 0.000 0.763 211 E HN 0.371 nan 8.360 nan 0.000 0.491 212 G N 0.319 109.125 108.800 0.009 0.000 2.559 212 G HA2 0.003 3.963 3.960 0.002 0.000 0.216 212 G HA3 0.003 3.963 3.960 0.002 0.000 0.216 212 G C 1.084 176.025 174.900 0.068 0.000 1.126 212 G CA 0.771 45.878 45.100 0.012 0.000 0.778 212 G HN 0.446 nan 8.290 nan 0.000 0.543 213 G N -1.734 107.060 108.800 -0.010 0.000 2.200 213 G HA2 -0.059 3.902 3.960 0.002 0.000 0.145 213 G HA3 -0.059 3.902 3.960 0.002 0.000 0.145 213 G C 0.377 175.040 174.900 -0.395 0.000 1.021 213 G CA -0.133 44.820 45.100 -0.245 0.000 0.720 213 G HN 0.606 nan 8.290 nan 0.000 0.494 214 F N -0.980 118.752 119.950 -0.362 0.000 3.039 214 F HA -0.174 4.354 4.527 0.002 0.000 0.287 214 F C 0.292 175.903 175.800 -0.315 0.000 0.956 214 F CA 0.024 57.856 58.000 -0.280 0.000 0.971 214 F CB -2.318 36.541 39.000 -0.235 0.000 0.943 214 F HN 0.461 nan 8.300 nan 0.000 0.766 215 Y N -0.339 120.006 120.300 0.074 0.000 2.330 215 Y HA 0.639 5.190 4.550 0.001 0.000 0.336 215 Y C 0.567 176.523 175.900 0.092 0.000 1.036 215 Y CA -0.480 57.667 58.100 0.078 0.000 1.125 215 Y CB 1.219 39.719 38.460 0.067 0.000 1.194 215 Y HN 0.278 nan 8.280 nan 0.000 0.469 216 A N 2.211 125.194 122.820 0.272 0.000 2.312 216 A HA 0.571 4.892 4.320 0.002 0.000 0.328 216 A C -0.158 177.552 177.584 0.209 0.000 1.158 216 A CA -0.696 51.464 52.037 0.205 0.000 0.821 216 A CB 0.977 20.038 19.000 0.102 0.000 1.170 216 A HN 0.634 nan 8.150 nan 0.000 0.490 217 S N 1.413 117.215 115.700 0.169 0.000 2.562 217 S HA 0.486 4.957 4.470 0.002 0.000 0.275 217 S C 0.556 175.205 174.600 0.083 0.000 1.281 217 S CA 0.079 58.294 58.200 0.025 0.000 1.045 217 S CB 0.318 63.552 63.200 0.056 0.000 0.962 217 S HN 1.624 nan 8.310 nan 0.000 0.503 218 S N 4.107 119.857 115.700 0.084 0.000 2.617 218 S HA 0.420 4.890 4.470 0.002 0.000 0.269 218 S C -2.050 172.621 174.600 0.118 0.000 1.292 218 S CA -1.049 57.209 58.200 0.097 0.000 1.010 218 S CB 0.586 63.839 63.200 0.088 0.000 0.944 218 S HN 0.579 nan 8.310 nan 0.000 0.536 219 P HA -0.024 nan 4.420 nan 0.000 0.216 219 P C 1.622 178.953 177.300 0.052 0.000 1.153 219 P CA 1.854 64.990 63.100 0.061 0.000 0.848 219 P CB -0.231 31.496 31.700 0.044 0.000 0.787 220 A N -0.786 122.072 122.820 0.063 0.000 1.865 220 A HA -0.238 4.083 4.320 0.002 0.000 0.217 220 A C 2.148 179.758 177.584 0.042 0.000 1.191 220 A CA 1.693 53.761 52.037 0.051 0.000 0.623 220 A CB -1.884 17.154 19.000 0.065 0.000 0.826 220 A HN 0.164 nan 8.150 nan 0.000 0.444 221 F N -0.225 119.709 119.950 -0.027 0.000 2.069 221 F HA -0.216 4.312 4.527 0.001 0.000 0.298 221 F C 2.194 177.967 175.800 -0.046 0.000 1.113 221 F CA 2.479 60.449 58.000 -0.051 0.000 1.214 221 F CB -0.379 38.556 39.000 -0.109 0.000 0.978 221 F HN 0.245 nan 8.300 nan 0.000 0.474 222 M N 0.812 120.339 119.600 -0.122 0.000 2.144 222 M HA -0.260 4.221 4.480 0.002 0.000 0.260 222 M C 2.111 178.297 176.300 -0.191 0.000 1.067 222 M CA 1.799 56.998 55.300 -0.169 0.000 1.095 222 M CB -0.701 31.910 32.600 0.020 0.000 1.365 222 M HN 0.359 nan 8.290 nan 0.000 0.406 223 Q N -1.071 118.655 119.800 -0.124 0.000 2.119 223 Q HA -0.131 4.210 4.340 0.002 0.000 0.201 223 Q C 2.168 178.096 176.000 -0.120 0.000 0.972 223 Q CA 1.484 57.236 55.803 -0.085 0.000 0.847 223 Q CB -0.112 28.604 28.738 -0.037 0.000 0.903 223 Q HN 0.528 nan 8.270 nan 0.000 0.433 224 R N -0.018 120.371 120.500 -0.185 0.000 2.092 224 R HA -0.125 4.216 4.340 0.002 0.000 0.231 224 R C 2.174 178.354 176.300 -0.201 0.000 1.119 224 R CA 0.834 56.835 56.100 -0.165 0.000 0.970 224 R CB -0.269 29.929 30.300 -0.169 0.000 0.864 224 R HN 0.160 nan 8.270 nan 0.000 0.440 225 L N 1.024 122.027 121.223 -0.366 0.000 2.093 225 L HA -0.120 4.221 4.340 0.002 0.000 0.208 225 L C 2.331 179.140 176.870 -0.101 0.000 1.085 225 L CA 1.701 56.376 54.840 -0.275 0.000 0.755 225 L CB -0.381 41.434 42.059 -0.407 0.000 0.904 225 L HN -0.077 nan 8.230 nan 0.000 0.435 226 R N 0.030 120.475 120.500 -0.092 0.000 2.081 226 R HA -0.050 4.291 4.340 0.002 0.000 0.235 226 R C 2.117 178.405 176.300 -0.020 0.000 1.131 226 R CA 1.684 57.765 56.100 -0.032 0.000 0.960 226 R CB -0.803 29.483 30.300 -0.023 0.000 0.856 226 R HN 0.430 nan 8.270 nan 0.000 0.436 227 A N 0.613 123.414 122.820 -0.031 0.000 1.898 227 A HA -0.083 4.237 4.320 0.002 0.000 0.216 227 A C 2.235 179.818 177.584 -0.002 0.000 1.181 227 A CA 1.377 53.402 52.037 -0.019 0.000 0.620 227 A CB -0.700 18.289 19.000 -0.018 0.000 0.819 227 A HN 0.434 nan 8.150 nan 0.000 0.442 228 L N -0.539 120.700 121.223 0.027 0.000 2.017 228 L HA -0.222 4.119 4.340 0.002 0.000 0.208 228 L C 2.491 179.452 176.870 0.152 0.000 1.073 228 L CA 2.055 56.964 54.840 0.114 0.000 0.745 228 L CB -0.388 41.738 42.059 0.112 0.000 0.894 228 L HN 0.472 nan 8.230 nan 0.000 0.432 229 C N 0.088 119.449 119.300 0.101 0.000 2.425 229 C HA -0.133 4.328 4.460 0.002 0.000 0.277 229 C C 2.298 177.316 174.990 0.048 0.000 1.280 229 C CA 0.606 59.686 59.018 0.103 0.000 1.744 229 C CB -1.042 26.740 27.740 0.069 0.000 1.989 229 C HN 0.612 nan 8.230 nan 0.000 0.491 230 D N 0.546 120.948 120.400 0.003 0.000 2.084 230 D HA -0.149 4.491 4.640 0.002 0.000 0.194 230 D C 2.112 178.366 176.300 -0.077 0.000 0.990 230 D CA 1.170 55.149 54.000 -0.035 0.000 0.826 230 D CB -0.635 40.142 40.800 -0.039 0.000 0.971 230 D HN 0.593 nan 8.370 nan 0.000 0.453 231 E N -0.262 119.858 120.200 -0.133 0.000 2.160 231 E HA -0.192 4.159 4.350 0.002 0.000 0.195 231 E C 1.019 177.374 176.600 -0.408 0.000 0.991 231 E CA 0.936 57.160 56.400 -0.292 0.000 0.810 231 E CB 0.124 29.576 29.700 -0.414 0.000 0.742 231 E HN 0.437 nan 8.360 nan 0.000 0.466 232 H N -1.686 117.358 119.070 -0.043 0.000 2.594 232 H HA 0.195 4.752 4.556 0.002 0.000 0.279 232 H C 1.003 176.290 175.328 -0.070 0.000 1.042 232 H CA 0.654 56.649 56.048 -0.088 0.000 1.177 232 H CB 1.143 30.813 29.762 -0.154 0.000 1.524 232 H HN 0.321 nan 8.280 nan 0.000 0.537 233 G N 1.870 110.686 108.800 0.025 0.000 2.225 233 G HA2 -0.285 3.676 3.960 0.002 0.000 0.267 233 G HA3 -0.285 3.676 3.960 0.002 0.000 0.267 233 G C 0.191 175.105 174.900 0.024 0.000 1.024 233 G CA 0.223 45.326 45.100 0.006 0.000 0.784 233 G HN 0.356 nan 8.290 nan 0.000 0.507 234 I N 0.772 121.376 120.570 0.057 0.000 2.440 234 I HA 0.351 4.522 4.170 0.002 0.000 0.294 234 I C 0.899 177.044 176.117 0.047 0.000 0.995 234 I CA -0.930 60.409 61.300 0.065 0.000 1.306 234 I CB 1.089 39.161 38.000 0.120 0.000 1.407 234 I HN -0.035 nan 8.210 nan 0.000 0.501 235 M N 6.146 125.770 119.600 0.040 0.000 2.185 235 M HA 0.219 4.700 4.480 0.002 0.000 0.357 235 M C -0.545 175.787 176.300 0.052 0.000 1.260 235 M CA -0.678 54.640 55.300 0.030 0.000 1.124 235 M CB 0.797 33.409 32.600 0.020 0.000 1.600 235 M HN 0.293 nan 8.290 nan 0.000 0.467 236 L N 5.926 127.180 121.223 0.051 0.000 2.261 236 L HA 0.457 4.798 4.340 0.002 0.000 0.289 236 L C -0.821 176.093 176.870 0.074 0.000 1.059 236 L CA 0.245 55.129 54.840 0.074 0.000 0.816 236 L CB 0.027 42.126 42.059 0.066 0.000 1.191 236 L HN 0.550 nan 8.230 nan 0.000 0.431 237 I N 5.686 126.308 120.570 0.087 0.000 2.312 237 I HA 0.420 4.591 4.170 0.002 0.000 0.290 237 I C 0.233 176.414 176.117 0.107 0.000 1.008 237 I CA -0.536 60.810 61.300 0.076 0.000 1.226 237 I CB 1.411 39.441 38.000 0.050 0.000 1.371 237 I HN 0.763 nan 8.210 nan 0.000 0.468 238 A N 5.183 128.064 122.820 0.102 0.000 2.260 238 A HA 0.253 4.574 4.320 0.002 0.000 0.312 238 A C -0.332 177.339 177.584 0.146 0.000 1.321 238 A CA -0.480 51.636 52.037 0.132 0.000 0.928 238 A CB 0.270 19.337 19.000 0.112 0.000 1.158 238 A HN 0.662 nan 8.150 nan 0.000 0.542 239 D N 2.695 123.208 120.400 0.189 0.000 2.393 239 D HA 0.137 4.778 4.640 0.002 0.000 0.232 239 D C 0.244 176.663 176.300 0.200 0.000 1.192 239 D CA 0.170 54.293 54.000 0.204 0.000 0.882 239 D CB 0.538 41.527 40.800 0.315 0.000 1.038 239 D HN 0.579 nan 8.370 nan 0.000 0.499 240 E N 2.861 123.193 120.200 0.219 0.000 2.585 240 E HA 0.053 4.404 4.350 0.002 0.000 0.206 240 E C 1.542 178.271 176.600 0.215 0.000 1.007 240 E CA -0.129 56.417 56.400 0.244 0.000 1.028 240 E CB 1.007 30.960 29.700 0.422 0.000 1.087 240 E HN 0.315 nan 8.360 nan 0.000 0.455 241 V N 0.931 120.950 119.914 0.176 0.000 2.392 241 V HA -0.297 3.824 4.120 0.002 0.000 0.249 241 V C 2.328 178.479 176.094 0.095 0.000 1.059 241 V CA 2.201 64.587 62.300 0.144 0.000 1.051 241 V CB -0.192 31.703 31.823 0.121 0.000 0.658 241 V HN 0.337 nan 8.190 nan 0.000 0.455 242 Q N -0.676 119.165 119.800 0.068 0.000 2.442 242 Q HA -0.052 4.289 4.340 0.002 0.000 0.228 242 Q C 2.248 178.220 176.000 -0.047 0.000 0.902 242 Q CA 0.894 56.706 55.803 0.016 0.000 0.933 242 Q CB 0.210 28.961 28.738 0.021 0.000 1.071 242 Q HN 0.707 nan 8.270 nan 0.000 0.562 243 S N -0.624 115.051 115.700 -0.042 0.000 2.461 243 S HA 0.113 4.584 4.470 0.002 0.000 0.228 243 S C 1.120 175.658 174.600 -0.103 0.000 1.005 243 S CA 0.248 58.394 58.200 -0.090 0.000 0.942 243 S CB -0.091 63.083 63.200 -0.044 0.000 0.776 243 S HN 0.379 nan 8.310 nan 0.000 0.514 244 G N 0.255 109.002 108.800 -0.087 0.000 2.516 244 G HA2 0.471 4.432 3.960 0.002 0.000 0.276 244 G HA3 0.471 4.432 3.960 0.002 0.000 0.276 244 G C 0.547 175.192 174.900 -0.426 0.000 1.390 244 G CA -0.434 44.472 45.100 -0.324 0.000 1.050 244 G HN 1.363 nan 8.290 nan 0.000 0.519 245 A N -2.389 119.987 122.820 -0.741 0.000 2.687 245 A HA 0.267 4.588 4.320 0.002 0.000 0.299 245 A C 2.062 179.309 177.584 -0.561 0.000 1.497 245 A CA 1.710 53.371 52.037 -0.626 0.000 0.751 245 A CB -1.551 17.272 19.000 -0.295 0.000 1.048 245 A HN 2.976 nan 8.150 nan 0.000 0.464 246 G N -1.367 107.071 108.800 -0.603 0.000 2.196 246 G HA2 -0.400 3.561 3.960 0.002 0.000 0.268 246 G HA3 -0.400 3.561 3.960 0.002 0.000 0.268 246 G C 0.850 175.724 174.900 -0.043 0.000 0.975 246 G CA 1.399 46.323 45.100 -0.294 0.000 0.648 246 G HN 1.577 nan 8.290 nan 0.000 0.538 247 R N 0.821 121.268 120.500 -0.088 0.000 2.152 247 R HA -0.015 4.326 4.340 0.002 0.000 0.232 247 R C 2.758 179.017 176.300 -0.069 0.000 1.117 247 R CA 2.439 58.505 56.100 -0.057 0.000 0.981 247 R CB -0.539 29.702 30.300 -0.098 0.000 0.870 247 R HN 0.685 nan 8.270 nan 0.000 0.451 248 T N -4.510 109.994 114.554 -0.084 0.000 3.122 248 T HA 0.320 4.671 4.350 0.002 0.000 0.250 248 T C 1.195 175.876 174.700 -0.032 0.000 1.067 248 T CA 0.299 62.360 62.100 -0.065 0.000 0.966 248 T CB 0.658 69.486 68.868 -0.066 0.000 1.002 248 T HN 0.328 nan 8.240 nan 0.000 0.542 249 G N 1.109 109.899 108.800 -0.018 0.000 2.213 249 G HA2 -0.159 3.802 3.960 0.002 0.000 0.226 249 G HA3 -0.159 3.802 3.960 0.002 0.000 0.226 249 G C 0.233 175.132 174.900 -0.002 0.000 0.992 249 G CA 0.096 45.197 45.100 0.002 0.000 0.632 249 G HN 1.235 nan 8.290 nan 0.000 0.511 250 T N -1.892 112.644 114.554 -0.030 0.000 2.906 250 T HA 0.663 5.014 4.350 0.002 0.000 0.295 250 T C 1.073 175.698 174.700 -0.125 0.000 1.061 250 T CA -0.009 62.067 62.100 -0.040 0.000 1.000 250 T CB 2.176 71.039 68.868 -0.007 0.000 1.103 250 T HN 0.762 nan 8.240 nan 0.000 0.486 251 L N 0.241 121.359 121.223 -0.176 0.000 2.043 251 L HA 0.228 4.569 4.340 0.002 0.000 0.212 251 L C -0.204 176.278 176.870 -0.647 0.000 1.075 251 L CA 1.832 56.417 54.840 -0.425 0.000 0.752 251 L CB -0.618 41.249 42.059 -0.318 0.000 0.891 251 L HN 0.726 nan 8.230 nan 0.000 0.432 252 F N -2.557 117.324 119.950 -0.114 0.000 2.540 252 F HA 0.491 5.018 4.527 0.001 0.000 0.317 252 F C 1.054 176.827 175.800 -0.044 0.000 1.104 252 F CA -0.309 57.647 58.000 -0.073 0.000 0.913 252 F CB 1.306 40.270 39.000 -0.060 0.000 1.170 252 F HN -0.164 nan 8.300 nan 0.000 0.450 253 A N 2.933 125.827 122.820 0.122 0.000 1.978 253 A HA -0.145 4.176 4.320 0.002 0.000 0.220 253 A C 2.134 179.777 177.584 0.097 0.000 1.170 253 A CA 1.416 53.498 52.037 0.074 0.000 0.636 253 A CB -0.427 18.604 19.000 0.052 0.000 0.810 253 A HN 0.739 nan 8.150 nan 0.000 0.448 254 M N 0.058 119.739 119.600 0.135 0.000 2.267 254 M HA -0.175 4.306 4.480 0.002 0.000 0.263 254 M C 1.687 178.027 176.300 0.067 0.000 1.063 254 M CA 1.333 56.690 55.300 0.095 0.000 1.090 254 M CB -1.401 31.246 32.600 0.079 0.000 1.392 254 M HN 0.574 nan 8.290 nan 0.000 0.422 255 E N -0.306 119.939 120.200 0.076 0.000 2.204 255 E HA -0.207 4.144 4.350 0.002 0.000 0.195 255 E C 1.628 178.248 176.600 0.034 0.000 0.990 255 E CA 0.836 57.262 56.400 0.045 0.000 0.821 255 E CB -0.183 29.546 29.700 0.047 0.000 0.750 255 E HN 0.662 nan 8.360 nan 0.000 0.477 256 Q N -0.542 119.282 119.800 0.040 0.000 2.403 256 Q HA 0.100 4.440 4.340 0.002 0.000 0.203 256 Q C 1.497 177.519 176.000 0.037 0.000 0.932 256 Q CA 0.180 56.002 55.803 0.033 0.000 0.945 256 Q CB 0.379 29.135 28.738 0.030 0.000 1.045 256 Q HN 0.253 nan 8.270 nan 0.000 0.511 257 M N -1.527 118.098 119.600 0.042 0.000 2.510 257 M HA 0.169 4.650 4.480 0.002 0.000 0.256 257 M C 1.262 177.581 176.300 0.031 0.000 1.132 257 M CA 0.913 56.239 55.300 0.043 0.000 1.105 257 M CB 0.120 32.752 32.600 0.053 0.000 1.375 257 M HN 0.360 nan 8.290 nan 0.000 0.477 258 G N 1.350 110.166 108.800 0.026 0.000 2.176 258 G HA2 -0.198 3.763 3.960 0.002 0.000 0.253 258 G HA3 -0.198 3.763 3.960 0.002 0.000 0.253 258 G C 0.164 175.077 174.900 0.021 0.000 0.979 258 G CA 0.329 45.441 45.100 0.020 0.000 0.641 258 G HN 0.530 nan 8.290 nan 0.000 0.530 259 V N -3.275 116.654 119.914 0.026 0.000 3.049 259 V HA 0.972 5.092 4.120 0.002 0.000 0.309 259 V C 0.018 176.141 176.094 0.049 0.000 1.148 259 V CA -0.750 61.571 62.300 0.036 0.000 0.990 259 V CB 1.584 33.421 31.823 0.024 0.000 1.039 259 V HN 1.775 nan 8.190 nan 0.000 0.430 260 A N 3.606 126.476 122.820 0.082 0.000 2.324 260 A HA 0.997 5.318 4.320 0.002 0.000 0.330 260 A C -2.343 175.323 177.584 0.136 0.000 1.165 260 A CA -1.768 50.333 52.037 0.108 0.000 0.813 260 A CB 1.039 20.132 19.000 0.156 0.000 1.197 260 A HN 0.822 nan 8.150 nan 0.000 0.484 261 P HA 0.266 nan 4.420 nan 0.000 0.279 261 P C -0.497 176.883 177.300 0.133 0.000 1.276 261 P CA -0.255 62.903 63.100 0.097 0.000 0.801 261 P CB 1.158 32.901 31.700 0.071 0.000 1.127 262 D N -0.726 119.721 120.400 0.077 0.000 2.240 262 D HA 0.135 4.776 4.640 0.002 0.000 0.206 262 D C 0.525 176.864 176.300 0.066 0.000 0.963 262 D CA 1.079 55.107 54.000 0.047 0.000 0.863 262 D CB 0.401 41.197 40.800 -0.007 0.000 0.973 262 D HN 0.240 nan 8.370 nan 0.000 0.501 263 L N -0.363 120.893 121.223 0.055 0.000 2.393 263 L HA 0.397 4.738 4.340 0.002 0.000 0.260 263 L C -0.645 176.245 176.870 0.034 0.000 1.002 263 L CA -0.415 54.449 54.840 0.041 0.000 0.818 263 L CB 2.816 44.891 42.059 0.027 0.000 1.369 263 L HN -0.348 nan 8.230 nan 0.000 0.412 264 T N -0.028 114.539 114.554 0.021 0.000 2.971 264 T HA 0.509 4.860 4.350 0.002 0.000 0.304 264 T C -0.609 174.130 174.700 0.065 0.000 1.038 264 T CA -0.644 61.470 62.100 0.023 0.000 1.007 264 T CB 1.834 70.643 68.868 -0.099 0.000 1.055 264 T HN 0.684 nan 8.240 nan 0.000 0.451 265 T N 1.102 115.708 114.554 0.087 0.000 2.824 265 T HA 0.849 5.199 4.350 0.002 0.000 0.280 265 T C -0.575 174.234 174.700 0.181 0.000 0.995 265 T CA -0.815 61.295 62.100 0.017 0.000 1.009 265 T CB 0.507 69.381 68.868 0.010 0.000 0.955 265 T HN 0.511 nan 8.240 nan 0.000 0.452 266 F N -0.080 119.939 119.950 0.115 0.000 2.626 266 F HA 0.990 5.518 4.527 0.002 0.000 0.311 266 F C -0.306 175.546 175.800 0.086 0.000 1.088 266 F CA -1.134 56.959 58.000 0.156 0.000 0.949 266 F CB 1.133 40.291 39.000 0.264 0.000 1.322 266 F HN 1.008 nan 8.300 nan 0.000 0.461 267 A N 0.810 123.804 122.820 0.290 0.000 4.999 267 A HA 0.564 4.885 4.320 0.002 0.000 0.234 267 A C 0.151 177.817 177.584 0.138 0.000 0.948 267 A CA -0.232 51.907 52.037 0.171 0.000 0.605 267 A CB -0.393 18.650 19.000 0.071 0.000 1.908 267 A HN 0.903 nan 8.150 nan 0.000 0.935 268 K N -1.238 119.217 120.400 0.091 0.000 2.158 268 K HA -0.291 4.030 4.320 0.002 0.000 0.151 268 K C 1.550 178.186 176.600 0.061 0.000 0.850 268 K CA 2.049 58.374 56.287 0.062 0.000 0.360 268 K CB -1.672 30.857 32.500 0.049 0.000 0.730 268 K HN 0.577 nan 8.250 nan 0.000 0.797 269 S N 0.688 116.413 115.700 0.041 0.000 2.469 269 S HA -0.101 4.370 4.470 0.002 0.000 0.238 269 S C 1.687 176.317 174.600 0.049 0.000 0.998 269 S CA 1.056 59.282 58.200 0.043 0.000 0.957 269 S CB -0.222 62.996 63.200 0.031 0.000 0.764 269 S HN 0.347 nan 8.310 nan 0.000 0.514 270 I N 1.626 122.224 120.570 0.047 0.000 2.315 270 I HA -0.193 3.978 4.170 0.002 0.000 0.251 270 I C 1.659 177.815 176.117 0.065 0.000 1.125 270 I CA 1.350 62.668 61.300 0.030 0.000 1.392 270 I CB -0.240 37.844 38.000 0.140 0.000 1.065 270 I HN 0.235 nan 8.210 nan 0.000 0.424 271 A N -0.767 122.125 122.820 0.118 0.000 2.564 271 A HA 0.552 4.873 4.320 0.002 0.000 0.279 271 A C 1.459 179.190 177.584 0.244 0.000 1.232 271 A CA 0.203 52.338 52.037 0.163 0.000 0.950 271 A CB -0.827 18.291 19.000 0.197 0.000 1.138 271 A HN 0.639 nan 8.150 nan 0.000 0.526 272 G N -0.523 108.377 108.800 0.168 0.000 2.422 272 G HA2 0.139 4.100 3.960 0.002 0.000 0.301 272 G HA3 0.139 4.100 3.960 0.002 0.000 0.301 272 G C 1.299 176.285 174.900 0.144 0.000 0.981 272 G CA 1.118 46.309 45.100 0.152 0.000 0.994 272 G HN 2.129 nan 8.290 nan 0.000 0.514 273 G N -2.760 106.064 108.800 0.040 0.000 2.183 273 G HA2 0.058 4.019 3.960 0.002 0.000 0.168 273 G HA3 0.058 4.019 3.960 0.002 0.000 0.168 273 G C -0.005 174.514 174.900 -0.636 0.000 1.008 273 G CA -0.029 44.919 45.100 -0.253 0.000 0.677 273 G HN 1.077 nan 8.290 nan 0.000 0.498 274 F N 0.223 120.190 119.950 0.029 0.000 2.576 274 F HA 0.607 5.135 4.527 0.001 0.000 0.313 274 F C -2.311 173.503 175.800 0.023 0.000 1.078 274 F CA -2.705 55.309 58.000 0.023 0.000 0.921 274 F CB 1.961 40.976 39.000 0.026 0.000 1.232 274 F HN -0.200 nan 8.300 nan 0.000 0.459 275 P HA 0.269 nan 4.420 nan 0.000 0.268 275 P C -1.137 176.229 177.300 0.109 0.000 1.282 275 P CA 0.301 63.456 63.100 0.092 0.000 0.880 275 P CB 0.383 32.108 31.700 0.040 0.000 0.971 276 L N 2.941 124.226 121.223 0.105 0.000 2.582 276 L HA 0.834 5.175 4.340 0.002 0.000 0.257 276 L C -1.587 175.328 176.870 0.075 0.000 0.974 276 L CA -0.659 54.237 54.840 0.093 0.000 0.851 276 L CB 1.974 44.103 42.059 0.117 0.000 1.424 276 L HN 0.385 nan 8.230 nan 0.000 0.412 277 A N 1.491 124.314 122.820 0.004 0.000 2.581 277 A HA 1.019 5.340 4.320 0.002 0.000 0.290 277 A C -0.771 176.560 177.584 -0.421 0.000 1.119 277 A CA -0.040 51.911 52.037 -0.143 0.000 0.670 277 A CB 1.322 20.247 19.000 -0.124 0.000 1.280 277 A HN 1.610 nan 8.150 nan 0.000 0.425 278 G N -1.712 106.445 108.800 -1.072 0.000 2.506 278 G HA2 0.642 4.603 3.960 0.002 0.000 0.292 278 G HA3 0.642 4.603 3.960 0.002 0.000 0.292 278 G C -2.049 172.196 174.900 -1.091 0.000 1.425 278 G CA 0.021 44.455 45.100 -1.110 0.000 0.788 278 G HN 1.492 nan 8.290 nan 0.000 0.490 279 V N 0.226 119.878 119.914 -0.437 0.000 2.577 279 V HA 0.725 4.846 4.120 0.002 0.000 0.303 279 V C -0.390 175.729 176.094 0.041 0.000 1.042 279 V CA -0.604 61.598 62.300 -0.164 0.000 0.872 279 V CB 1.827 33.589 31.823 -0.102 0.000 0.998 279 V HN 0.850 nan 8.190 nan 0.000 0.423 280 T N 3.375 118.004 114.554 0.125 0.000 2.812 280 T HA 0.834 5.185 4.350 0.002 0.000 0.282 280 T C 0.176 174.908 174.700 0.053 0.000 0.990 280 T CA -0.304 61.860 62.100 0.107 0.000 0.960 280 T CB 1.733 70.660 68.868 0.098 0.000 0.948 280 T HN 1.119 nan 8.240 nan 0.000 0.438 281 G N 1.288 110.128 108.800 0.066 0.000 2.645 281 G HA2 0.559 4.520 3.960 0.002 0.000 0.292 281 G HA3 0.559 4.520 3.960 0.002 0.000 0.292 281 G C -1.169 173.816 174.900 0.142 0.000 1.415 281 G CA -1.083 44.073 45.100 0.095 0.000 0.785 281 G HN 0.710 nan 8.290 nan 0.000 0.483 282 R N 0.251 120.851 120.500 0.166 0.000 2.485 282 R HA 0.199 4.540 4.340 0.002 0.000 0.304 282 R C 1.734 178.066 176.300 0.054 0.000 0.934 282 R CA 0.767 56.927 56.100 0.100 0.000 1.102 282 R CB 0.422 30.604 30.300 -0.198 0.000 0.906 282 R HN 0.685 nan 8.270 nan 0.000 0.407 283 A N 4.840 127.711 122.820 0.086 0.000 1.903 283 A HA -0.268 4.053 4.320 0.002 0.000 0.219 283 A C 1.682 179.275 177.584 0.016 0.000 1.191 283 A CA 2.029 54.097 52.037 0.052 0.000 0.638 283 A CB -0.367 18.669 19.000 0.059 0.000 0.823 283 A HN 0.888 nan 8.150 nan 0.000 0.451 284 E N -0.509 119.685 120.200 -0.010 0.000 2.153 284 E HA -0.073 4.278 4.350 0.002 0.000 0.194 284 E C 1.929 178.514 176.600 -0.025 0.000 0.988 284 E CA 1.089 57.475 56.400 -0.023 0.000 0.811 284 E CB -0.454 29.220 29.700 -0.044 0.000 0.746 284 E HN 0.400 nan 8.360 nan 0.000 0.466 285 V N 0.470 120.365 119.914 -0.031 0.000 2.323 285 V HA -0.221 3.900 4.120 0.002 0.000 0.244 285 V C 2.105 178.195 176.094 -0.008 0.000 1.041 285 V CA 1.379 63.664 62.300 -0.024 0.000 1.025 285 V CB -0.371 31.434 31.823 -0.030 0.000 0.656 285 V HN 0.304 nan 8.190 nan 0.000 0.451 286 M N -0.206 119.397 119.600 0.005 0.000 2.108 286 M HA -0.179 4.302 4.480 0.002 0.000 0.261 286 M C 1.821 178.127 176.300 0.011 0.000 1.066 286 M CA 1.626 56.934 55.300 0.013 0.000 1.107 286 M CB -1.285 31.332 32.600 0.028 0.000 1.356 286 M HN 0.318 nan 8.290 nan 0.000 0.406 287 D N 0.315 120.720 120.400 0.009 0.000 2.371 287 D HA 0.058 4.699 4.640 0.002 0.000 0.221 287 D C 1.855 178.155 176.300 0.001 0.000 0.986 287 D CA 0.725 54.730 54.000 0.008 0.000 0.899 287 D CB -0.002 40.803 40.800 0.008 0.000 0.902 287 D HN 0.296 nan 8.370 nan 0.000 0.530 288 A N 0.206 123.023 122.820 -0.004 0.000 1.972 288 A HA -0.086 4.235 4.320 0.002 0.000 0.219 288 A C 1.343 178.922 177.584 -0.008 0.000 1.169 288 A CA 0.505 52.537 52.037 -0.009 0.000 0.635 288 A CB -0.164 18.829 19.000 -0.013 0.000 0.810 288 A HN 0.087 nan 8.150 nan 0.000 0.446 289 V N 0.521 120.432 119.914 -0.005 0.000 2.637 289 V HA 0.398 4.519 4.120 0.002 0.000 0.296 289 V C 0.971 177.064 176.094 -0.003 0.000 1.046 289 V CA -0.377 61.920 62.300 -0.006 0.000 1.066 289 V CB 0.603 32.423 31.823 -0.005 0.000 0.968 289 V HN 0.540 nan 8.190 nan 0.000 0.483 290 A N 7.198 130.015 122.820 -0.005 0.000 2.425 290 A HA 0.515 4.836 4.320 0.002 0.000 0.242 290 A C -2.162 175.422 177.584 -0.000 0.000 1.077 290 A CA -1.153 50.882 52.037 -0.003 0.000 0.781 290 A CB -0.448 18.548 19.000 -0.006 0.000 1.020 290 A HN 0.756 nan 8.150 nan 0.000 0.494 291 P HA 0.273 nan 4.420 nan 0.000 0.261 291 P C 0.923 178.224 177.300 0.000 0.000 1.183 291 P CA 1.790 64.891 63.100 0.001 0.000 0.761 291 P CB 0.480 32.179 31.700 -0.002 0.000 0.785 292 G N 2.732 111.535 108.800 0.005 0.000 2.195 292 G HA2 -0.234 3.727 3.960 0.002 0.000 0.246 292 G HA3 -0.234 3.727 3.960 0.002 0.000 0.246 292 G C 1.161 176.065 174.900 0.006 0.000 0.984 292 G CA 0.111 45.213 45.100 0.005 0.000 0.633 292 G HN 0.748 nan 8.290 nan 0.000 0.525 293 G N -0.243 108.560 108.800 0.005 0.000 2.572 293 G HA2 0.422 4.383 3.960 0.002 0.000 0.216 293 G HA3 0.422 4.383 3.960 0.002 0.000 0.216 293 G C 0.673 175.575 174.900 0.005 0.000 1.133 293 G CA 0.639 45.739 45.100 0.000 0.000 0.791 293 G HN 0.584 nan 8.290 nan 0.000 0.538 294 L N 0.221 121.454 121.223 0.017 0.000 2.329 294 L HA 0.759 5.100 4.340 0.002 0.000 0.279 294 L C 0.218 177.114 176.870 0.044 0.000 1.014 294 L CA -0.564 54.291 54.840 0.026 0.000 0.814 294 L CB 2.156 44.235 42.059 0.033 0.000 1.257 294 L HN 0.136 nan 8.230 nan 0.000 0.424 295 G N 1.110 109.939 108.800 0.049 0.000 2.386 295 G HA2 0.500 4.461 3.960 0.002 0.000 0.302 295 G HA3 0.500 4.461 3.960 0.002 0.000 0.302 295 G C -1.465 173.474 174.900 0.065 0.000 1.629 295 G CA -0.118 45.025 45.100 0.070 0.000 0.917 295 G HN 0.856 nan 8.290 nan 0.000 0.676 296 G N -0.699 108.158 108.800 0.094 0.000 2.759 296 G HA2 0.623 4.584 3.960 0.002 0.000 0.297 296 G HA3 0.623 4.584 3.960 0.002 0.000 0.297 296 G C 0.597 175.564 174.900 0.112 0.000 1.434 296 G CA 0.785 45.934 45.100 0.081 0.000 0.980 296 G HN 0.890 nan 8.290 nan 0.000 0.531 297 T N 0.901 115.475 114.554 0.034 0.000 2.570 297 T HA -0.222 4.129 4.350 0.002 0.000 0.266 297 T C 1.710 176.556 174.700 0.244 0.000 1.071 297 T CA 2.147 64.264 62.100 0.028 0.000 1.172 297 T CB -0.311 68.391 68.868 -0.277 0.000 0.864 297 T HN 0.489 nan 8.240 nan 0.000 0.421 298 Y N 1.419 121.852 120.300 0.221 0.000 2.546 298 Y HA 0.551 5.102 4.550 0.002 0.000 0.287 298 Y C 1.533 177.590 175.900 0.263 0.000 1.158 298 Y CA -1.130 57.120 58.100 0.252 0.000 1.307 298 Y CB -1.098 37.443 38.460 0.135 0.000 1.036 298 Y HN 0.170 nan 8.280 nan 0.000 0.532 299 A N 0.887 123.929 122.820 0.370 0.000 2.600 299 A HA 0.279 4.599 4.320 0.002 0.000 0.244 299 A C 1.593 179.391 177.584 0.358 0.000 1.016 299 A CA 0.930 53.144 52.037 0.295 0.000 0.778 299 A CB -0.906 18.250 19.000 0.260 0.000 0.920 299 A HN 0.985 nan 8.150 nan 0.000 0.513 300 G N 2.698 111.602 108.800 0.173 0.000 2.371 300 G HA2 -0.292 3.669 3.960 0.002 0.000 0.299 300 G HA3 -0.292 3.669 3.960 0.002 0.000 0.299 300 G C 0.219 175.346 174.900 0.378 0.000 1.014 300 G CA 0.358 45.512 45.100 0.090 0.000 1.097 300 G HN 1.323 nan 8.290 nan 0.000 0.512 301 N N 0.493 119.363 118.700 0.284 0.000 2.412 301 N HA 0.068 4.809 4.740 0.002 0.000 0.254 301 N C -0.348 175.248 175.510 0.144 0.000 1.232 301 N CA -0.549 52.648 53.050 0.245 0.000 0.880 301 N CB 0.940 39.526 38.487 0.165 0.000 1.076 301 N HN 0.067 nan 8.380 nan 0.000 0.458 302 P HA -0.176 nan 4.420 nan 0.000 0.214 302 P C 1.438 178.711 177.300 -0.045 0.000 1.169 302 P CA 1.227 64.241 63.100 -0.142 0.000 0.908 302 P CB 0.169 31.651 31.700 -0.363 0.000 0.791 303 I N -0.386 120.150 120.570 -0.056 0.000 2.163 303 I HA -0.248 3.923 4.170 0.002 0.000 0.243 303 I C 2.376 178.404 176.117 -0.148 0.000 1.085 303 I CA 1.776 63.013 61.300 -0.104 0.000 1.347 303 I CB -1.580 36.375 38.000 -0.076 0.000 1.044 303 I HN -0.120 nan 8.210 nan 0.000 0.408 304 A N -0.656 122.145 122.820 -0.031 0.000 1.908 304 A HA -0.247 4.074 4.320 0.002 0.000 0.218 304 A C 2.494 180.080 177.584 0.002 0.000 1.181 304 A CA 2.022 54.072 52.037 0.023 0.000 0.627 304 A CB -1.393 17.680 19.000 0.122 0.000 0.818 304 A HN 0.549 nan 8.150 nan 0.000 0.445 305 C N -0.877 118.440 119.300 0.028 0.000 2.436 305 C HA -0.093 4.368 4.460 0.002 0.000 0.277 305 C C 2.882 177.873 174.990 0.002 0.000 1.241 305 C CA 1.270 60.310 59.018 0.037 0.000 1.721 305 C CB -1.426 26.380 27.740 0.111 0.000 2.043 305 C HN 0.696 nan 8.230 nan 0.000 0.472 306 V N 1.067 120.969 119.914 -0.020 0.000 2.469 306 V HA -0.112 4.009 4.120 0.002 0.000 0.251 306 V C 2.410 178.455 176.094 -0.081 0.000 1.064 306 V CA 2.231 64.507 62.300 -0.040 0.000 1.066 306 V CB -1.491 30.302 31.823 -0.050 0.000 0.667 306 V HN 0.452 nan 8.190 nan 0.000 0.461 307 A N 0.908 123.639 122.820 -0.149 0.000 1.877 307 A HA 0.068 4.389 4.320 0.002 0.000 0.216 307 A C 2.562 180.118 177.584 -0.047 0.000 1.186 307 A CA 2.517 54.447 52.037 -0.178 0.000 0.620 307 A CB -1.231 17.543 19.000 -0.377 0.000 0.822 307 A HN 1.010 nan 8.150 nan 0.000 0.443 308 A N -0.220 122.592 122.820 -0.012 0.000 1.908 308 A HA -0.077 4.244 4.320 0.002 0.000 0.218 308 A C 2.173 179.748 177.584 -0.016 0.000 1.181 308 A CA 1.565 53.607 52.037 0.008 0.000 0.627 308 A CB -0.673 18.338 19.000 0.019 0.000 0.818 308 A HN 0.485 nan 8.150 nan 0.000 0.445 309 L N -1.100 120.112 121.223 -0.019 0.000 2.083 309 L HA -0.201 4.140 4.340 0.002 0.000 0.209 309 L C 2.656 179.514 176.870 -0.019 0.000 1.083 309 L CA 1.730 56.559 54.840 -0.019 0.000 0.752 309 L CB -0.445 41.610 42.059 -0.008 0.000 0.899 309 L HN 0.392 nan 8.230 nan 0.000 0.433 310 E N -0.032 120.152 120.200 -0.026 0.000 2.107 310 E HA -0.135 4.216 4.350 0.002 0.000 0.191 310 E C 2.142 178.715 176.600 -0.045 0.000 0.982 310 E CA 0.844 57.223 56.400 -0.035 0.000 0.809 310 E CB -0.074 29.601 29.700 -0.042 0.000 0.756 310 E HN 0.164 nan 8.360 nan 0.000 0.459 311 V N 0.729 120.632 119.914 -0.018 0.000 2.332 311 V HA -0.274 3.847 4.120 0.002 0.000 0.248 311 V C 2.380 178.548 176.094 0.123 0.000 1.055 311 V CA 1.700 64.020 62.300 0.033 0.000 1.038 311 V CB -0.496 31.377 31.823 0.084 0.000 0.651 311 V HN 0.311 nan 8.190 nan 0.000 0.450 312 L N -0.623 120.629 121.223 0.048 0.000 2.046 312 L HA -0.204 4.137 4.340 0.002 0.000 0.208 312 L C 2.592 179.498 176.870 0.060 0.000 1.077 312 L CA 1.721 56.579 54.840 0.030 0.000 0.747 312 L CB -0.650 41.383 42.059 -0.044 0.000 0.896 312 L HN 0.298 nan 8.230 nan 0.000 0.432 313 K N -0.360 120.053 120.400 0.021 0.000 2.057 313 K HA -0.126 4.195 4.320 0.002 0.000 0.207 313 K C 2.059 178.663 176.600 0.007 0.000 1.049 313 K CA 1.103 57.396 56.287 0.011 0.000 0.931 313 K CB -0.233 32.264 32.500 -0.006 0.000 0.714 313 K HN 0.089 nan 8.250 nan 0.000 0.440 314 V N 0.907 120.800 119.914 -0.035 0.000 2.343 314 V HA -0.231 3.890 4.120 0.002 0.000 0.247 314 V C 1.946 177.991 176.094 -0.081 0.000 1.051 314 V CA 1.667 63.897 62.300 -0.117 0.000 1.036 314 V CB -0.515 31.102 31.823 -0.342 0.000 0.654 314 V HN 0.167 nan 8.190 nan 0.000 0.451 315 F N 0.501 120.393 119.950 -0.096 0.000 2.120 315 F HA -0.221 4.306 4.527 0.001 0.000 0.300 315 F C 2.449 178.218 175.800 -0.053 0.000 1.095 315 F CA 2.195 60.150 58.000 -0.074 0.000 1.249 315 F CB -0.246 38.702 39.000 -0.086 0.000 0.995 315 F HN 0.181 nan 8.300 nan 0.000 0.480 316 E N 0.250 120.527 120.200 0.129 0.000 2.015 316 E HA -0.189 4.162 4.350 0.002 0.000 0.191 316 E C 2.141 178.757 176.600 0.026 0.000 0.991 316 E CA 1.626 58.066 56.400 0.066 0.000 0.802 316 E CB -0.411 29.316 29.700 0.045 0.000 0.759 316 E HN 0.417 nan 8.360 nan 0.000 0.447 317 Q N -0.132 119.675 119.800 0.012 0.000 2.124 317 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 317 Q C 1.447 177.444 176.000 -0.005 0.000 0.977 317 Q CA 1.538 57.343 55.803 0.004 0.000 0.850 317 Q CB -0.065 28.676 28.738 0.006 0.000 0.901 317 Q HN 0.389 nan 8.270 nan 0.000 0.429 318 E N 0.217 120.400 120.200 -0.028 0.000 2.444 318 E HA 0.051 4.402 4.350 0.002 0.000 0.191 318 E C -0.597 175.968 176.600 -0.059 0.000 1.041 318 E CA -0.326 56.049 56.400 -0.041 0.000 0.883 318 E CB 0.123 29.792 29.700 -0.053 0.000 1.024 318 E HN 0.279 nan 8.360 nan 0.000 0.470 319 N N 0.752 119.430 118.700 -0.037 0.000 2.714 319 N HA -0.211 4.530 4.740 0.002 0.000 0.252 319 N C 0.438 175.913 175.510 -0.058 0.000 1.014 319 N CA 0.120 53.156 53.050 -0.023 0.000 0.735 319 N CB -0.851 37.627 38.487 -0.014 0.000 0.924 319 N HN 0.266 nan 8.380 nan 0.000 0.540 320 L N -0.786 120.352 121.223 -0.141 0.000 2.201 320 L HA -0.138 4.203 4.340 0.002 0.000 0.212 320 L C 2.058 178.901 176.870 -0.045 0.000 1.105 320 L CA 0.918 55.600 54.840 -0.263 0.000 0.775 320 L CB -0.239 41.272 42.059 -0.914 0.000 0.913 320 L HN 0.443 nan 8.230 nan 0.000 0.440 321 L N -0.646 120.649 121.223 0.120 0.000 2.027 321 L HA -0.217 4.124 4.340 0.002 0.000 0.206 321 L C 2.698 179.597 176.870 0.049 0.000 1.074 321 L CA 1.028 55.950 54.840 0.135 0.000 0.745 321 L CB -0.461 41.675 42.059 0.129 0.000 0.898 321 L HN 0.267 nan 8.230 nan 0.000 0.433 322 Q N 0.870 120.686 119.800 0.027 0.000 2.084 322 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 322 Q C 2.073 178.071 176.000 -0.003 0.000 0.978 322 Q CA 1.738 57.547 55.803 0.010 0.000 0.844 322 Q CB -0.053 28.689 28.738 0.006 0.000 0.898 322 Q HN 0.290 nan 8.270 nan 0.000 0.426 323 K N -0.354 120.035 120.400 -0.019 0.000 2.097 323 K HA -0.086 4.235 4.320 0.002 0.000 0.206 323 K C 2.038 178.621 176.600 -0.030 0.000 1.049 323 K CA 1.028 57.295 56.287 -0.032 0.000 0.933 323 K CB -0.279 32.185 32.500 -0.059 0.000 0.717 323 K HN 0.285 nan 8.250 nan 0.000 0.442 324 A N 2.314 125.122 122.820 -0.021 0.000 1.883 324 A HA -0.225 4.096 4.320 0.002 0.000 0.217 324 A C 1.867 179.445 177.584 -0.010 0.000 1.186 324 A CA 1.748 53.778 52.037 -0.013 0.000 0.624 324 A CB -0.526 18.487 19.000 0.021 0.000 0.822 324 A HN 0.256 nan 8.150 nan 0.000 0.444 325 N N 0.466 119.165 118.700 -0.002 0.000 2.084 325 N HA -0.138 4.603 4.740 0.002 0.000 0.190 325 N C 1.189 176.698 175.510 -0.003 0.000 1.030 325 N CA 1.647 54.697 53.050 -0.001 0.000 0.849 325 N CB -0.532 37.958 38.487 0.004 0.000 1.012 325 N HN 0.459 nan 8.380 nan 0.000 0.423 326 D N 1.102 121.499 120.400 -0.005 0.000 2.117 326 D HA -0.124 4.517 4.640 0.002 0.000 0.197 326 D C 2.104 178.400 176.300 -0.007 0.000 0.987 326 D CA 0.416 54.414 54.000 -0.004 0.000 0.829 326 D CB -0.454 40.343 40.800 -0.006 0.000 0.961 326 D HN 0.140 nan 8.370 nan 0.000 0.460 327 L N 1.005 122.219 121.223 -0.016 0.000 2.042 327 L HA -0.023 4.318 4.340 0.002 0.000 0.210 327 L C 2.147 179.007 176.870 -0.017 0.000 1.076 327 L CA 2.192 57.018 54.840 -0.023 0.000 0.749 327 L CB -0.944 41.088 42.059 -0.046 0.000 0.893 327 L HN 0.052 nan 8.230 nan 0.000 0.432 328 G N -1.423 107.369 108.800 -0.013 0.000 2.418 328 G HA2 -0.335 3.626 3.960 0.002 0.000 0.217 328 G HA3 -0.335 3.626 3.960 0.002 0.000 0.217 328 G C 1.504 176.407 174.900 0.006 0.000 1.158 328 G CA 0.822 45.919 45.100 -0.004 0.000 0.771 328 G HN 0.470 nan 8.290 nan 0.000 0.545 329 Q N 0.637 120.440 119.800 0.006 0.000 2.050 329 Q HA 0.002 4.343 4.340 0.002 0.000 0.202 329 Q C 2.511 178.518 176.000 0.012 0.000 0.980 329 Q CA 1.599 57.408 55.803 0.009 0.000 0.840 329 Q CB -0.219 28.524 28.738 0.008 0.000 0.898 329 Q HN 0.486 nan 8.270 nan 0.000 0.424 330 K N -0.310 120.097 120.400 0.011 0.000 2.057 330 K HA -0.129 4.192 4.320 0.002 0.000 0.207 330 K C 2.131 178.746 176.600 0.025 0.000 1.049 330 K CA 1.386 57.683 56.287 0.017 0.000 0.931 330 K CB -0.239 32.271 32.500 0.016 0.000 0.714 330 K HN 0.227 nan 8.250 nan 0.000 0.440 331 L N 1.201 122.438 121.223 0.025 0.000 2.005 331 L HA -0.198 4.143 4.340 0.002 0.000 0.207 331 L C 2.386 179.276 176.870 0.034 0.000 1.072 331 L CA 1.430 56.293 54.840 0.039 0.000 0.744 331 L CB -0.360 41.716 42.059 0.029 0.000 0.895 331 L HN 0.132 nan 8.230 nan 0.000 0.433 332 K N -0.188 120.227 120.400 0.024 0.000 2.063 332 K HA -0.187 4.134 4.320 0.002 0.000 0.208 332 K C 1.741 178.349 176.600 0.013 0.000 1.048 332 K CA 1.503 57.801 56.287 0.019 0.000 0.928 332 K CB -0.238 32.273 32.500 0.019 0.000 0.713 332 K HN 0.316 nan 8.250 nan 0.000 0.442 333 D N 0.149 120.558 120.400 0.014 0.000 2.097 333 D HA -0.120 4.521 4.640 0.002 0.000 0.195 333 D C 1.987 178.292 176.300 0.009 0.000 0.989 333 D CA 1.434 55.440 54.000 0.011 0.000 0.827 333 D CB -0.380 40.427 40.800 0.012 0.000 0.966 333 D HN 0.363 nan 8.370 nan 0.000 0.456 334 G N 0.571 109.381 108.800 0.017 0.000 2.422 334 G HA2 -0.155 3.805 3.960 0.002 0.000 0.218 334 G HA3 -0.155 3.805 3.960 0.002 0.000 0.218 334 G C 1.836 176.740 174.900 0.007 0.000 1.140 334 G CA 0.163 45.274 45.100 0.018 0.000 0.775 334 G HN 0.233 nan 8.290 nan 0.000 0.545 335 L N -0.257 120.968 121.223 0.004 0.000 2.109 335 L HA 0.109 4.450 4.340 0.002 0.000 0.207 335 L C 2.787 179.628 176.870 -0.048 0.000 1.086 335 L CA 0.332 55.158 54.840 -0.024 0.000 0.760 335 L CB -0.279 41.773 42.059 -0.011 0.000 0.910 335 L HN 0.156 nan 8.230 nan 0.000 0.437 336 L N -0.439 120.769 121.223 -0.025 0.000 2.141 336 L HA -0.167 4.174 4.340 0.002 0.000 0.209 336 L C 2.806 179.660 176.870 -0.027 0.000 1.094 336 L CA 0.998 55.824 54.840 -0.024 0.000 0.763 336 L CB -0.606 41.449 42.059 -0.007 0.000 0.908 336 L HN 0.235 nan 8.230 nan 0.000 0.437 337 A N 0.163 122.972 122.820 -0.020 0.000 1.930 337 A HA -0.132 4.189 4.320 0.002 0.000 0.217 337 A C 2.182 179.751 177.584 -0.024 0.000 1.175 337 A CA 1.284 53.311 52.037 -0.017 0.000 0.627 337 A CB -0.539 18.458 19.000 -0.005 0.000 0.815 337 A HN 0.362 nan 8.150 nan 0.000 0.443 338 I N -0.302 120.248 120.570 -0.033 0.000 2.394 338 I HA -0.208 3.963 4.170 0.002 0.000 0.251 338 I C 2.816 178.901 176.117 -0.053 0.000 1.136 338 I CA 0.881 62.164 61.300 -0.030 0.000 1.425 338 I CB -0.244 37.696 38.000 -0.101 0.000 1.079 338 I HN 0.338 nan 8.210 nan 0.000 0.425 339 A N 0.403 123.164 122.820 -0.099 0.000 2.067 339 A HA -0.180 4.141 4.320 0.002 0.000 0.219 339 A C 2.132 179.682 177.584 -0.057 0.000 1.158 339 A CA 1.254 53.235 52.037 -0.094 0.000 0.661 339 A CB -0.485 18.467 19.000 -0.080 0.000 0.801 339 A HN 0.424 nan 8.150 nan 0.000 0.452 340 E N -0.308 119.860 120.200 -0.054 0.000 2.204 340 E HA -0.145 4.206 4.350 0.002 0.000 0.195 340 E C 1.240 177.782 176.600 -0.098 0.000 0.990 340 E CA 1.080 57.447 56.400 -0.055 0.000 0.821 340 E CB -0.047 29.628 29.700 -0.043 0.000 0.750 340 E HN 0.566 nan 8.360 nan 0.000 0.477 341 K N -0.224 120.075 120.400 -0.167 0.000 2.373 341 K HA 0.113 4.434 4.320 0.002 0.000 0.202 341 K C -0.350 175.842 176.600 -0.680 0.000 1.025 341 K CA 0.076 56.142 56.287 -0.367 0.000 1.115 341 K CB 0.716 32.969 32.500 -0.411 0.000 0.858 341 K HN 0.058 nan 8.250 nan 0.000 0.525 342 H N -0.352 118.676 119.070 -0.070 0.000 3.162 342 H HA 0.126 4.682 4.556 0.001 0.000 0.309 342 H C -2.433 172.868 175.328 -0.046 0.000 1.156 342 H CA -1.782 54.231 56.048 -0.058 0.000 1.586 342 H CB 1.722 31.393 29.762 -0.151 0.000 1.740 342 H HN -0.135 nan 8.280 nan 0.000 0.525 343 P HA -0.154 nan 4.420 nan 0.000 0.218 343 P C 1.150 178.526 177.300 0.126 0.000 1.148 343 P CA 1.112 64.268 63.100 0.094 0.000 0.822 343 P CB 0.576 32.330 31.700 0.090 0.000 0.784 344 E N -0.424 119.864 120.200 0.148 0.000 2.284 344 E HA -0.142 4.209 4.350 0.002 0.000 0.200 344 E C 0.622 177.263 176.600 0.070 0.000 1.008 344 E CA 0.669 57.159 56.400 0.151 0.000 0.829 344 E CB -0.912 28.904 29.700 0.193 0.000 0.744 344 E HN 0.353 nan 8.360 nan 0.000 0.491 345 I N 0.906 121.484 120.570 0.013 0.000 2.294 345 I HA 0.091 4.262 4.170 0.002 0.000 0.295 345 I C 1.331 177.426 176.117 -0.036 0.000 1.098 345 I CA -0.149 61.097 61.300 -0.090 0.000 1.277 345 I CB 1.122 39.009 38.000 -0.188 0.000 1.434 345 I HN 0.052 nan 8.210 nan 0.000 0.498 346 G N 4.086 112.819 108.800 -0.112 0.000 2.939 346 G HA2 0.005 3.966 3.960 0.002 0.000 0.210 346 G HA3 0.005 3.966 3.960 0.002 0.000 0.210 346 G C -0.012 174.935 174.900 0.080 0.000 1.160 346 G CA 0.239 45.390 45.100 0.085 0.000 0.770 346 G HN 0.589 nan 8.290 nan 0.000 0.543 347 D N -1.245 119.128 120.400 -0.045 0.000 2.769 347 D HA 0.415 5.056 4.640 0.002 0.000 0.219 347 D C -1.387 174.896 176.300 -0.027 0.000 1.245 347 D CA -0.351 53.657 54.000 0.013 0.000 0.801 347 D CB 2.069 42.898 40.800 0.049 0.000 1.598 347 D HN -0.115 nan 8.370 nan 0.000 0.485 348 V N 3.733 123.650 119.914 0.005 0.000 2.577 348 V HA 0.783 4.904 4.120 0.002 0.000 0.303 348 V C -0.201 175.907 176.094 0.023 0.000 1.042 348 V CA -0.554 61.745 62.300 -0.002 0.000 0.872 348 V CB 1.577 33.398 31.823 -0.003 0.000 0.998 348 V HN 0.723 nan 8.190 nan 0.000 0.423 349 R N 2.946 123.463 120.500 0.028 0.000 2.747 349 R HA 0.919 5.260 4.340 0.002 0.000 0.272 349 R C -0.412 175.926 176.300 0.063 0.000 1.032 349 R CA -0.577 55.552 56.100 0.048 0.000 0.896 349 R CB 2.084 32.419 30.300 0.060 0.000 1.253 349 R HN 1.375 nan 8.270 nan 0.000 0.461 350 G N 0.603 109.436 108.800 0.055 0.000 2.351 350 G HA2 0.201 4.162 3.960 0.002 0.000 0.472 350 G HA3 0.201 4.162 3.960 0.002 0.000 0.472 350 G C -1.467 173.441 174.900 0.013 0.000 1.570 350 G CA -1.049 44.076 45.100 0.042 0.000 0.921 350 G HN 0.410 nan 8.290 nan 0.000 0.674 351 L N 2.002 123.214 121.223 -0.018 0.000 2.334 351 L HA 0.633 4.974 4.340 0.002 0.000 0.277 351 L C 1.739 178.592 176.870 -0.029 0.000 1.075 351 L CA 0.479 55.308 54.840 -0.018 0.000 0.804 351 L CB 1.017 43.062 42.059 -0.024 0.000 1.174 351 L HN 1.794 nan 8.230 nan 0.000 0.438 352 G N 2.607 111.398 108.800 -0.015 0.000 2.685 352 G HA2 -0.399 3.562 3.960 0.002 0.000 0.329 352 G HA3 -0.399 3.562 3.960 0.002 0.000 0.329 352 G C 0.610 175.500 174.900 -0.016 0.000 1.271 352 G CA 0.568 45.659 45.100 -0.015 0.000 1.003 352 G HN 0.953 nan 8.290 nan 0.000 0.549 353 A N -0.797 122.008 122.820 -0.025 0.000 2.460 353 A HA 0.685 5.006 4.320 0.002 0.000 0.258 353 A C 1.223 178.801 177.584 -0.009 0.000 1.300 353 A CA 0.976 52.999 52.037 -0.024 0.000 0.913 353 A CB 0.009 18.986 19.000 -0.038 0.000 1.031 353 A HN 0.716 nan 8.150 nan 0.000 0.512 354 M N 2.111 121.688 119.600 -0.038 0.000 3.561 354 M HA 0.283 4.764 4.480 0.002 0.000 0.230 354 M C -1.200 175.183 176.300 0.139 0.000 1.387 354 M CA -0.111 55.136 55.300 -0.088 0.000 1.570 354 M CB -0.384 31.982 32.600 -0.390 0.000 1.057 354 M HN 0.094 nan 8.290 nan 0.000 0.607 355 I N 1.903 122.629 120.570 0.261 0.000 2.440 355 I HA 0.681 4.852 4.170 0.002 0.000 0.294 355 I C 0.216 176.456 176.117 0.205 0.000 0.995 355 I CA -0.526 60.903 61.300 0.215 0.000 1.306 355 I CB 0.898 38.949 38.000 0.085 0.000 1.407 355 I HN 0.524 nan 8.210 nan 0.000 0.501 356 A N 6.853 129.733 122.820 0.100 0.000 2.606 356 A HA 0.871 5.192 4.320 0.002 0.000 0.293 356 A C -0.937 176.609 177.584 -0.063 0.000 1.082 356 A CA -0.567 51.421 52.037 -0.081 0.000 0.685 356 A CB 2.067 20.937 19.000 -0.217 0.000 1.284 356 A HN 0.682 nan 8.150 nan 0.000 0.408 357 I N -1.857 118.654 120.570 -0.097 0.000 2.689 357 I HA 0.842 5.013 4.170 0.002 0.000 0.299 357 I C -0.621 175.409 176.117 -0.145 0.000 1.059 357 I CA -0.572 60.673 61.300 -0.092 0.000 1.055 357 I CB 2.220 40.185 38.000 -0.059 0.000 1.243 357 I HN 0.733 nan 8.210 nan 0.000 0.425 358 E N 5.408 125.480 120.200 -0.214 0.000 2.187 358 E HA 0.590 4.941 4.350 0.002 0.000 0.268 358 E C -1.623 174.622 176.600 -0.590 0.000 0.896 358 E CA -0.802 55.383 56.400 -0.358 0.000 0.766 358 E CB 1.916 31.405 29.700 -0.352 0.000 1.142 358 E HN 0.670 nan 8.360 nan 0.000 0.408 359 L N 4.707 125.639 121.223 -0.485 0.000 2.325 359 L HA 0.547 4.888 4.340 0.002 0.000 0.279 359 L C -0.585 175.982 176.870 -0.505 0.000 1.054 359 L CA -0.668 53.938 54.840 -0.389 0.000 0.804 359 L CB 0.736 42.749 42.059 -0.076 0.000 1.200 359 L HN 0.542 nan 8.230 nan 0.000 0.436 360 F N -0.200 119.768 119.950 0.031 0.000 2.565 360 F HA 0.328 4.856 4.527 0.001 0.000 0.313 360 F C 0.174 176.005 175.800 0.051 0.000 1.091 360 F CA -1.031 56.984 58.000 0.025 0.000 0.915 360 F CB 1.998 40.987 39.000 -0.017 0.000 1.208 360 F HN 0.444 nan 8.300 nan 0.000 0.453 361 E N 1.461 121.813 120.200 0.254 0.000 2.299 361 E HA 0.065 4.416 4.350 0.002 0.000 0.272 361 E C -0.970 175.720 176.600 0.150 0.000 1.043 361 E CA 0.181 56.675 56.400 0.157 0.000 0.895 361 E CB 0.256 30.021 29.700 0.108 0.000 1.011 361 E HN 0.549 nan 8.360 nan 0.000 0.432 362 D N 2.572 123.052 120.400 0.133 0.000 2.708 362 D HA -0.178 4.463 4.640 0.002 0.000 0.236 362 D C 0.785 177.172 176.300 0.146 0.000 1.146 362 D CA 1.206 55.275 54.000 0.116 0.000 0.662 362 D CB -1.280 39.568 40.800 0.080 0.000 1.059 362 D HN 0.903 nan 8.370 nan 0.000 0.428 363 G N 0.404 109.331 108.800 0.212 0.000 2.309 363 G HA2 -0.366 3.595 3.960 0.002 0.000 0.286 363 G HA3 -0.366 3.595 3.960 0.002 0.000 0.286 363 G C -0.020 175.049 174.900 0.282 0.000 1.002 363 G CA 0.449 45.725 45.100 0.294 0.000 0.786 363 G HN 0.591 nan 8.290 nan 0.000 0.511 364 D N -0.212 120.292 120.400 0.174 0.000 2.393 364 D HA 0.296 4.937 4.640 0.002 0.000 0.232 364 D C 1.348 177.526 176.300 -0.204 0.000 1.192 364 D CA -0.671 53.354 54.000 0.041 0.000 0.882 364 D CB 0.127 40.940 40.800 0.022 0.000 1.038 364 D HN 0.327 nan 8.370 nan 0.000 0.499 365 H N 2.276 120.975 119.070 -0.619 0.000 2.561 365 H HA -0.130 4.427 4.556 0.001 0.000 0.289 365 H C 0.781 175.659 175.328 -0.749 0.000 1.054 365 H CA 1.015 56.323 56.048 -1.233 0.000 1.210 365 H CB -0.163 29.189 29.762 -0.683 0.000 1.353 365 H HN 0.462 nan 8.280 nan 0.000 0.601 366 N N -0.800 117.720 118.700 -0.300 0.000 2.160 366 N HA 0.032 4.773 4.740 0.002 0.000 0.226 366 N C -0.329 175.114 175.510 -0.112 0.000 1.256 366 N CA -0.202 52.759 53.050 -0.147 0.000 0.890 366 N CB 0.614 39.048 38.487 -0.088 0.000 1.116 366 N HN -0.022 nan 8.380 nan 0.000 0.517 367 K N 1.361 121.721 120.400 -0.067 0.000 2.459 367 K HA 0.329 4.650 4.320 0.002 0.000 0.218 367 K C -2.717 173.986 176.600 0.171 0.000 1.067 367 K CA -1.782 54.522 56.287 0.028 0.000 1.045 367 K CB 1.164 33.694 32.500 0.049 0.000 1.623 367 K HN 0.061 nan 8.250 nan 0.000 0.509 368 P HA -0.111 nan 4.420 nan 0.000 0.261 368 P C -0.570 176.833 177.300 0.172 0.000 1.183 368 P CA 0.213 63.455 63.100 0.237 0.000 0.761 368 P CB 0.411 32.175 31.700 0.106 0.000 0.785 369 D N 3.406 123.902 120.400 0.160 0.000 2.564 369 D HA 0.239 4.880 4.640 0.002 0.000 0.226 369 D C 1.139 177.483 176.300 0.073 0.000 1.149 369 D CA -0.296 53.764 54.000 0.101 0.000 0.994 369 D CB 0.051 40.904 40.800 0.088 0.000 1.029 369 D HN 0.218 nan 8.370 nan 0.000 0.517 370 A N 3.103 125.983 122.820 0.099 0.000 2.014 370 A HA -0.112 4.209 4.320 0.002 0.000 0.218 370 A C 2.056 179.660 177.584 0.033 0.000 1.163 370 A CA 0.929 53.027 52.037 0.101 0.000 0.652 370 A CB 0.003 19.113 19.000 0.184 0.000 0.808 370 A HN 0.367 nan 8.150 nan 0.000 0.449 371 K N -0.823 119.588 120.400 0.019 0.000 2.057 371 K HA -0.091 4.230 4.320 0.002 0.000 0.206 371 K C 1.895 178.473 176.600 -0.037 0.000 1.050 371 K CA 1.322 57.601 56.287 -0.013 0.000 0.935 371 K CB -0.311 32.185 32.500 -0.006 0.000 0.715 371 K HN 0.391 nan 8.250 nan 0.000 0.439 372 L N 1.304 122.508 121.223 -0.033 0.000 2.027 372 L HA -0.152 4.189 4.340 0.002 0.000 0.206 372 L C 1.981 178.775 176.870 -0.126 0.000 1.074 372 L CA 1.969 56.763 54.840 -0.078 0.000 0.745 372 L CB -0.909 41.124 42.059 -0.043 0.000 0.898 372 L HN 0.106 nan 8.230 nan 0.000 0.433 373 T N 0.189 114.694 114.554 -0.081 0.000 2.665 373 T HA -0.248 4.102 4.350 0.002 0.000 0.268 373 T C 1.883 176.523 174.700 -0.101 0.000 1.035 373 T CA 1.702 63.748 62.100 -0.090 0.000 1.151 373 T CB -0.666 68.181 68.868 -0.034 0.000 0.862 373 T HN 0.547 nan 8.240 nan 0.000 0.438 374 A N 0.974 123.749 122.820 -0.076 0.000 1.933 374 A HA -0.115 4.206 4.320 0.002 0.000 0.218 374 A C 2.204 179.728 177.584 -0.100 0.000 1.175 374 A CA 1.839 53.825 52.037 -0.084 0.000 0.628 374 A CB -0.563 18.390 19.000 -0.078 0.000 0.814 374 A HN 0.628 nan 8.150 nan 0.000 0.444 375 E N -0.266 119.865 120.200 -0.114 0.000 2.106 375 E HA -0.158 4.193 4.350 0.002 0.000 0.192 375 E C 1.764 178.262 176.600 -0.170 0.000 0.984 375 E CA 1.137 57.461 56.400 -0.127 0.000 0.806 375 E CB -0.101 29.521 29.700 -0.130 0.000 0.750 375 E HN 0.509 nan 8.360 nan 0.000 0.458 376 I N 0.875 121.301 120.570 -0.241 0.000 2.226 376 I HA -0.208 3.963 4.170 0.002 0.000 0.245 376 I C 2.473 178.485 176.117 -0.175 0.000 1.100 376 I CA 0.772 61.888 61.300 -0.307 0.000 1.374 376 I CB -1.119 36.599 38.000 -0.471 0.000 1.057 376 I HN 0.093 nan 8.210 nan 0.000 0.413 377 V N 1.459 121.303 119.914 -0.118 0.000 2.343 377 V HA -0.258 3.863 4.120 0.002 0.000 0.247 377 V C 2.837 178.927 176.094 -0.007 0.000 1.051 377 V CA 1.842 64.118 62.300 -0.040 0.000 1.036 377 V CB -1.112 30.692 31.823 -0.031 0.000 0.654 377 V HN 0.453 nan 8.190 nan 0.000 0.451 378 A N -0.093 122.702 122.820 -0.041 0.000 1.873 378 A HA -0.204 4.117 4.320 0.002 0.000 0.215 378 A C 2.380 179.947 177.584 -0.029 0.000 1.186 378 A CA 1.754 53.778 52.037 -0.021 0.000 0.616 378 A CB -0.490 18.483 19.000 -0.044 0.000 0.823 378 A HN 0.489 nan 8.150 nan 0.000 0.442 379 R N -0.499 119.960 120.500 -0.068 0.000 2.083 379 R HA -0.111 4.230 4.340 0.002 0.000 0.237 379 R C 2.507 178.765 176.300 -0.069 0.000 1.137 379 R CA 1.269 57.324 56.100 -0.076 0.000 0.951 379 R CB -0.536 29.695 30.300 -0.115 0.000 0.851 379 R HN 0.514 nan 8.270 nan 0.000 0.434 380 A N 1.361 124.133 122.820 -0.081 0.000 1.908 380 A HA -0.229 4.092 4.320 0.002 0.000 0.218 380 A C 2.155 179.705 177.584 -0.055 0.000 1.181 380 A CA 1.567 53.553 52.037 -0.084 0.000 0.627 380 A CB -0.588 18.357 19.000 -0.092 0.000 0.818 380 A HN 0.262 nan 8.150 nan 0.000 0.445 381 R N -0.465 120.029 120.500 -0.010 0.000 2.096 381 R HA -0.173 4.168 4.340 0.002 0.000 0.235 381 R C 1.074 177.402 176.300 0.046 0.000 1.127 381 R CA 1.848 57.968 56.100 0.033 0.000 0.968 381 R CB -0.400 29.958 30.300 0.096 0.000 0.861 381 R HN 0.433 nan 8.270 nan 0.000 0.440 382 D N 0.404 120.810 120.400 0.009 0.000 2.264 382 D HA -0.087 4.554 4.640 0.002 0.000 0.208 382 D C 1.010 177.281 176.300 -0.047 0.000 0.966 382 D CA 1.120 55.115 54.000 -0.009 0.000 0.864 382 D CB 0.092 40.882 40.800 -0.018 0.000 0.933 382 D HN 0.276 nan 8.370 nan 0.000 0.499 383 K N -0.539 119.824 120.400 -0.063 0.000 2.417 383 K HA 0.227 4.548 4.320 0.002 0.000 0.196 383 K C 0.900 177.425 176.600 -0.126 0.000 1.023 383 K CA 0.301 56.534 56.287 -0.091 0.000 1.122 383 K CB 0.894 33.340 32.500 -0.090 0.000 0.850 383 K HN 0.082 nan 8.250 nan 0.000 0.521 384 G N 1.720 110.447 108.800 -0.123 0.000 2.141 384 G HA2 -0.237 3.724 3.960 0.002 0.000 0.242 384 G HA3 -0.237 3.724 3.960 0.002 0.000 0.242 384 G C -0.410 174.445 174.900 -0.075 0.000 0.982 384 G CA -0.171 44.819 45.100 -0.183 0.000 0.662 384 G HN 0.223 nan 8.290 nan 0.000 0.527 385 L N 1.765 122.940 121.223 -0.081 0.000 2.305 385 L HA 0.719 5.060 4.340 0.002 0.000 0.284 385 L C -0.015 176.778 176.870 -0.128 0.000 1.013 385 L CA -1.268 53.483 54.840 -0.149 0.000 0.819 385 L CB 0.860 42.762 42.059 -0.261 0.000 1.227 385 L HN 0.059 nan 8.230 nan 0.000 0.417 386 I N 6.825 127.312 120.570 -0.138 0.000 2.312 386 I HA 0.317 4.487 4.170 0.002 0.000 0.291 386 I C -0.037 176.040 176.117 -0.067 0.000 1.031 386 I CA -0.037 61.108 61.300 -0.259 0.000 1.293 386 I CB 0.533 38.351 38.000 -0.303 0.000 1.403 386 I HN 0.586 nan 8.210 nan 0.000 0.484 387 L N 6.605 127.832 121.223 0.006 0.000 2.283 387 L HA 0.663 5.004 4.340 0.002 0.000 0.259 387 L C -0.596 176.361 176.870 0.146 0.000 1.027 387 L CA -0.882 54.013 54.840 0.091 0.000 0.828 387 L CB 2.753 44.840 42.059 0.047 0.000 1.380 387 L HN 0.307 nan 8.230 nan 0.000 0.425 388 L N 0.188 121.442 121.223 0.051 0.000 2.388 388 L HA 0.557 4.898 4.340 0.002 0.000 0.264 388 L C -0.349 176.475 176.870 -0.076 0.000 0.998 388 L CA -0.416 54.421 54.840 -0.005 0.000 0.817 388 L CB 2.404 44.448 42.059 -0.024 0.000 1.338 388 L HN 0.741 nan 8.230 nan 0.000 0.414 389 S N 0.204 115.855 115.700 -0.083 0.000 2.767 389 S HA 0.892 5.363 4.470 0.002 0.000 0.300 389 S C -0.318 174.213 174.600 -0.116 0.000 1.123 389 S CA -0.510 57.630 58.200 -0.102 0.000 0.992 389 S CB 2.155 65.325 63.200 -0.051 0.000 1.138 389 S HN 0.951 nan 8.310 nan 0.000 0.550 390 C N -2.656 116.571 119.300 -0.123 0.000 3.233 390 C HA 0.944 5.404 4.460 0.002 0.000 0.358 390 C C 0.112 175.022 174.990 -0.134 0.000 1.461 390 C CA -0.070 58.874 59.018 -0.124 0.000 1.180 390 C CB 0.205 27.833 27.740 -0.187 0.000 1.604 390 C HN 2.640 nan 8.230 nan 0.000 0.437 391 G N 0.791 109.505 108.800 -0.144 0.000 2.650 391 G HA2 0.216 4.177 3.960 0.002 0.000 0.686 391 G HA3 0.216 4.177 3.960 0.002 0.000 0.686 391 G C -1.856 172.822 174.900 -0.370 0.000 1.205 391 G CA 0.010 45.018 45.100 -0.153 0.000 0.781 391 G HN 0.840 nan 8.290 nan 0.000 0.648 392 P HA -0.104 nan 4.420 nan 0.000 0.220 392 P C 0.834 177.361 177.300 -1.289 0.000 1.148 392 P CA 1.574 64.188 63.100 -0.809 0.000 0.803 392 P CB -0.006 31.202 31.700 -0.820 0.000 0.782 393 Y N -2.360 117.620 120.300 -0.534 0.000 2.524 393 Y HA 0.201 4.751 4.550 0.001 0.000 0.266 393 Y C 0.275 175.990 175.900 -0.308 0.000 1.180 393 Y CA -0.734 57.098 58.100 -0.448 0.000 1.244 393 Y CB -0.779 37.613 38.460 -0.113 0.000 1.125 393 Y HN -0.192 nan 8.280 nan 0.000 0.524 394 Y N 0.263 120.580 120.300 0.029 0.000 3.491 394 Y HA -0.335 4.216 4.550 0.002 0.000 0.215 394 Y C 0.605 176.507 175.900 0.003 0.000 1.219 394 Y CA 0.547 58.640 58.100 -0.011 0.000 1.485 394 Y CB -2.317 36.127 38.460 -0.027 0.000 1.450 394 Y HN 0.498 nan 8.280 nan 0.000 0.603 395 N N -1.236 117.513 118.700 0.082 0.000 2.291 395 N HA 0.286 5.027 4.740 0.002 0.000 0.244 395 N C -0.757 174.721 175.510 -0.052 0.000 1.216 395 N CA 0.068 53.142 53.050 0.039 0.000 0.879 395 N CB 0.497 39.032 38.487 0.081 0.000 1.167 395 N HN 0.178 nan 8.380 nan 0.000 0.515 396 V N 1.515 121.384 119.914 -0.075 0.000 2.448 396 V HA 0.448 4.569 4.120 0.002 0.000 0.295 396 V C -0.176 175.815 176.094 -0.173 0.000 1.025 396 V CA -0.751 61.459 62.300 -0.151 0.000 0.859 396 V CB 2.225 33.924 31.823 -0.206 0.000 0.988 396 V HN 0.142 nan 8.190 nan 0.000 0.431 397 L N 6.309 127.432 121.223 -0.167 0.000 2.296 397 L HA 0.683 5.024 4.340 0.002 0.000 0.286 397 L C 0.210 176.932 176.870 -0.247 0.000 1.023 397 L CA -0.513 54.235 54.840 -0.153 0.000 0.812 397 L CB 1.458 43.485 42.059 -0.054 0.000 1.223 397 L HN 0.740 nan 8.230 nan 0.000 0.421 398 R N 3.453 123.749 120.500 -0.340 0.000 2.832 398 R HA 0.807 5.148 4.340 0.002 0.000 0.271 398 R C -1.138 175.038 176.300 -0.207 0.000 0.996 398 R CA -0.882 54.905 56.100 -0.521 0.000 0.977 398 R CB 1.929 31.472 30.300 -1.262 0.000 1.168 398 R HN 0.424 nan 8.270 nan 0.000 0.482 399 I N 2.555 123.067 120.570 -0.097 0.000 2.410 399 I HA 0.226 4.397 4.170 0.002 0.000 0.286 399 I C -0.152 175.956 176.117 -0.016 0.000 1.009 399 I CA -0.632 60.652 61.300 -0.028 0.000 1.111 399 I CB 1.841 39.816 38.000 -0.041 0.000 1.262 399 I HN 0.543 nan 8.210 nan 0.000 0.443 400 L N 7.200 128.395 121.223 -0.047 0.000 3.202 400 L HA 0.300 4.640 4.340 0.002 0.000 0.278 400 L C 0.204 177.003 176.870 -0.117 0.000 1.268 400 L CA -0.235 54.594 54.840 -0.018 0.000 1.034 400 L CB 1.090 43.185 42.059 0.059 0.000 1.407 400 L HN 0.372 nan 8.230 nan 0.000 0.581 401 V N 1.913 121.649 119.914 -0.297 0.000 2.901 401 V HA 0.108 4.229 4.120 0.002 0.000 0.307 401 V C -1.697 174.273 176.094 -0.206 0.000 1.084 401 V CA -0.915 61.181 62.300 -0.340 0.000 1.184 401 V CB 1.041 32.348 31.823 -0.860 0.000 0.941 401 V HN 0.103 nan 8.190 nan 0.000 0.493 402 P HA 0.014 nan 4.420 nan 0.000 0.266 402 P C 0.685 177.922 177.300 -0.106 0.000 1.186 402 P CA 0.402 63.444 63.100 -0.097 0.000 0.767 402 P CB 0.324 31.987 31.700 -0.063 0.000 0.820 403 L N 1.464 122.625 121.223 -0.103 0.000 2.376 403 L HA -0.072 4.269 4.340 0.002 0.000 0.219 403 L C 1.785 178.589 176.870 -0.110 0.000 1.133 403 L CA 1.379 56.149 54.840 -0.116 0.000 0.816 403 L CB -1.048 40.920 42.059 -0.151 0.000 0.933 403 L HN 0.462 nan 8.230 nan 0.000 0.449 404 T N -2.278 112.223 114.554 -0.089 0.000 3.252 404 T HA 0.117 4.468 4.350 0.002 0.000 0.250 404 T C 0.800 175.482 174.700 -0.030 0.000 1.123 404 T CA -0.304 61.764 62.100 -0.053 0.000 1.006 404 T CB -0.476 68.387 68.868 -0.008 0.000 0.992 404 T HN 0.147 nan 8.240 nan 0.000 0.547 405 I N 1.893 122.440 120.570 -0.039 0.000 2.932 405 I HA 0.007 4.178 4.170 0.002 0.000 0.295 405 I C 0.280 176.398 176.117 0.001 0.000 1.227 405 I CA -0.008 61.284 61.300 -0.014 0.000 1.429 405 I CB 0.618 38.597 38.000 -0.036 0.000 1.339 405 I HN 0.306 nan 8.210 nan 0.000 0.589 406 E N 5.487 125.700 120.200 0.022 0.000 2.349 406 E HA 0.012 4.363 4.350 0.002 0.000 0.265 406 E C 0.406 177.022 176.600 0.027 0.000 1.064 406 E CA -0.571 55.842 56.400 0.021 0.000 0.886 406 E CB 0.702 30.418 29.700 0.028 0.000 1.036 406 E HN 0.549 nan 8.360 nan 0.000 0.413 407 D N 1.999 122.411 120.400 0.020 0.000 2.116 407 D HA -0.236 4.405 4.640 0.002 0.000 0.193 407 D C 1.733 178.052 176.300 0.031 0.000 0.998 407 D CA 1.714 55.727 54.000 0.022 0.000 0.836 407 D CB -0.253 40.556 40.800 0.015 0.000 0.951 407 D HN 0.538 nan 8.370 nan 0.000 0.449 408 A N 0.799 123.636 122.820 0.028 0.000 1.933 408 A HA -0.230 4.091 4.320 0.002 0.000 0.218 408 A C 2.120 179.727 177.584 0.039 0.000 1.175 408 A CA 1.468 53.521 52.037 0.027 0.000 0.628 408 A CB -0.622 18.390 19.000 0.020 0.000 0.814 408 A HN 0.253 nan 8.150 nan 0.000 0.444 409 Q N -0.652 119.182 119.800 0.056 0.000 2.297 409 Q HA 0.020 4.361 4.340 0.002 0.000 0.204 409 Q C 1.839 177.934 176.000 0.158 0.000 0.962 409 Q CA 0.968 56.827 55.803 0.093 0.000 0.879 409 Q CB -0.228 28.578 28.738 0.114 0.000 0.947 409 Q HN 0.757 nan 8.270 nan 0.000 0.462 410 I N 0.287 120.934 120.570 0.128 0.000 2.252 410 I HA -0.249 3.922 4.170 0.002 0.000 0.245 410 I C 2.193 178.383 176.117 0.121 0.000 1.102 410 I CA 0.815 62.206 61.300 0.152 0.000 1.385 410 I CB -0.175 37.873 38.000 0.080 0.000 1.064 410 I HN 0.159 nan 8.210 nan 0.000 0.414 411 R N 0.614 121.155 120.500 0.068 0.000 2.066 411 R HA -0.186 4.155 4.340 0.002 0.000 0.232 411 R C 2.109 178.421 176.300 0.020 0.000 1.131 411 R CA 1.291 57.415 56.100 0.040 0.000 0.955 411 R CB -0.929 29.385 30.300 0.024 0.000 0.851 411 R HN 0.515 nan 8.270 nan 0.000 0.432 412 Q N 0.127 119.933 119.800 0.009 0.000 2.050 412 Q HA -0.120 4.220 4.340 0.002 0.000 0.202 412 Q C 1.999 177.935 176.000 -0.106 0.000 0.980 412 Q CA 1.990 57.769 55.803 -0.040 0.000 0.840 412 Q CB -0.350 28.362 28.738 -0.042 0.000 0.898 412 Q HN 0.397 nan 8.270 nan 0.000 0.424 413 G N 1.067 109.781 108.800 -0.143 0.000 2.421 413 G HA2 -0.232 3.729 3.960 0.002 0.000 0.216 413 G HA3 -0.232 3.729 3.960 0.002 0.000 0.216 413 G C 1.429 176.208 174.900 -0.201 0.000 1.171 413 G CA 0.791 45.627 45.100 -0.441 0.000 0.775 413 G HN 0.318 nan 8.290 nan 0.000 0.543 414 L N 0.104 121.324 121.223 -0.005 0.000 2.046 414 L HA -0.063 4.278 4.340 0.002 0.000 0.208 414 L C 2.825 179.698 176.870 0.005 0.000 1.077 414 L CA 1.528 56.389 54.840 0.035 0.000 0.747 414 L CB -0.317 41.782 42.059 0.066 0.000 0.896 414 L HN 0.266 nan 8.230 nan 0.000 0.432 415 E N 0.971 121.164 120.200 -0.010 0.000 2.058 415 E HA -0.224 4.127 4.350 0.002 0.000 0.194 415 E C 2.035 178.621 176.600 -0.023 0.000 0.997 415 E CA 1.582 57.976 56.400 -0.010 0.000 0.801 415 E CB -0.268 29.422 29.700 -0.016 0.000 0.746 415 E HN 0.412 nan 8.360 nan 0.000 0.450 416 I N 0.179 120.709 120.570 -0.067 0.000 2.163 416 I HA -0.278 3.893 4.170 0.002 0.000 0.243 416 I C 2.421 178.506 176.117 -0.053 0.000 1.085 416 I CA 1.197 62.447 61.300 -0.084 0.000 1.347 416 I CB -0.327 37.582 38.000 -0.152 0.000 1.044 416 I HN 0.173 nan 8.210 nan 0.000 0.408 417 I N 0.052 120.597 120.570 -0.042 0.000 2.151 417 I HA -0.380 3.791 4.170 0.002 0.000 0.243 417 I C 2.835 179.038 176.117 0.142 0.000 1.080 417 I CA 1.705 63.031 61.300 0.044 0.000 1.339 417 I CB -0.403 37.648 38.000 0.085 0.000 1.039 417 I HN 0.254 nan 8.210 nan 0.000 0.409 418 S N 0.315 116.079 115.700 0.106 0.000 2.365 418 S HA -0.303 4.168 4.470 0.002 0.000 0.225 418 S C 2.017 176.688 174.600 0.118 0.000 1.039 418 S CA 1.887 60.162 58.200 0.125 0.000 1.033 418 S CB -0.275 62.971 63.200 0.077 0.000 0.887 418 S HN 0.464 nan 8.310 nan 0.000 0.447 419 Q N -0.432 119.402 119.800 0.056 0.000 2.096 419 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 419 Q C 2.602 178.608 176.000 0.010 0.000 0.982 419 Q CA 1.725 57.547 55.803 0.032 0.000 0.850 419 Q CB -0.541 28.195 28.738 -0.002 0.000 0.901 419 Q HN 0.646 nan 8.270 nan 0.000 0.422 420 C N -0.089 119.196 119.300 -0.024 0.000 2.413 420 C HA -0.155 4.306 4.460 0.002 0.000 0.276 420 C C 2.341 177.217 174.990 -0.189 0.000 1.236 420 C CA 0.674 59.617 59.018 -0.124 0.000 1.735 420 C CB -1.056 26.568 27.740 -0.193 0.000 2.031 420 C HN 0.440 nan 8.230 nan 0.000 0.474 421 F N 1.152 120.978 119.950 -0.206 0.000 2.146 421 F HA -0.106 4.422 4.527 0.002 0.000 0.298 421 F C 2.206 177.843 175.800 -0.271 0.000 1.096 421 F CA 1.758 59.509 58.000 -0.416 0.000 1.275 421 F CB -0.527 37.943 39.000 -0.883 0.000 1.008 421 F HN 0.215 nan 8.300 nan 0.000 0.480 422 D N 0.200 120.673 120.400 0.122 0.000 2.097 422 D HA -0.159 4.482 4.640 0.002 0.000 0.195 422 D C 1.931 178.294 176.300 0.105 0.000 0.989 422 D CA 1.360 55.486 54.000 0.210 0.000 0.827 422 D CB -0.456 40.444 40.800 0.168 0.000 0.966 422 D HN 0.369 nan 8.370 nan 0.000 0.456 423 E N 0.016 120.238 120.200 0.037 0.000 2.418 423 E HA 0.037 4.388 4.350 0.002 0.000 0.197 423 E C 1.706 178.299 176.600 -0.012 0.000 1.026 423 E CA 0.470 56.874 56.400 0.008 0.000 0.862 423 E CB 0.184 29.875 29.700 -0.015 0.000 0.799 423 E HN 0.187 nan 8.360 nan 0.000 0.518 424 A N 1.211 124.012 122.820 -0.032 0.000 1.956 424 A HA -0.034 4.286 4.320 0.002 0.000 0.212 424 A C 1.965 179.554 177.584 0.008 0.000 1.188 424 A CA 0.496 52.501 52.037 -0.053 0.000 0.675 424 A CB -0.029 18.884 19.000 -0.146 0.000 0.845 424 A HN -0.022 nan 8.150 nan 0.000 0.455 425 K N 0.075 120.516 120.400 0.068 0.000 2.362 425 K HA -0.065 4.256 4.320 0.002 0.000 0.200 425 K C 0.684 177.331 176.600 0.078 0.000 1.046 425 K CA 0.371 56.730 56.287 0.119 0.000 0.952 425 K CB -0.069 32.577 32.500 0.244 0.000 0.753 425 K HN 0.685 nan 8.250 nan 0.000 0.466 426 Q N 0.000 119.833 119.800 0.056 0.000 2.315 426 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 426 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 426 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481