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 2fez_1_A DATA FIRST_RESID 10 DATA SEQUENCE RLDFGLLGPL QMTIDGTPVP SGTPKQRAVL AMLVINRNRP VGVDALITAL DATA SEQUENCE WEEWPPSGAR ASIHSYVSNL RKLLGGAGID PRVVLAAAPP GYRLSIPDNT DATA SEQUENCE CDLGRFVAEK TAGVHAAAAG RFEQASRHLS AALREWRGPV LDDLRDFQFV DATA SEQUENCE EPFATALVED KVLAHTAKAE AEIACGRASA VIAELEALTF EHPYREPLWT DATA SEQUENCE QLITAYYLSD RQSDALGAYR RVKTTLADDL GIDPGPTLRA LNERILRQQP DATA SEQUENCE LDAKKSAKTT AAGTVTVLDQ RTMASGQQAV AYLHDIASGR GYPLQAAATR DATA SEQUENCE IGRLHDNDIV LDSANVSRHH AVIVDTGTNY VINDLRSSNG VHVQHERIRS DATA SEQUENCE AVTLNDGDHI RICDHEFTFQ ISA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.255 176.300 -0.075 0.000 0.893 10 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 10 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 11 L N 2.113 123.288 121.223 -0.079 0.000 2.334 11 L HA 0.403 4.741 4.340 -0.002 0.000 0.277 11 L C -0.842 175.881 176.870 -0.246 0.000 1.075 11 L CA -0.154 54.570 54.840 -0.194 0.000 0.804 11 L CB 1.431 43.426 42.059 -0.107 0.000 1.174 11 L HN 0.003 nan 8.230 nan 0.000 0.438 12 D N 1.251 121.357 120.400 -0.489 0.000 2.859 12 D HA 0.557 5.196 4.640 -0.002 0.000 0.223 12 D C -1.550 174.375 176.300 -0.626 0.000 1.218 12 D CA -0.294 53.492 54.000 -0.357 0.000 0.850 12 D CB 1.623 42.322 40.800 -0.167 0.000 1.656 12 D HN 0.086 nan 8.370 nan 0.000 0.484 13 F N 0.979 120.914 119.950 -0.026 0.000 2.551 13 F HA 0.715 5.241 4.527 -0.002 0.000 0.316 13 F C 0.762 176.535 175.800 -0.045 0.000 1.089 13 F CA -0.748 57.230 58.000 -0.036 0.000 0.915 13 F CB 2.654 41.633 39.000 -0.036 0.000 1.186 13 F HN 0.317 nan 8.300 nan 0.000 0.456 14 G N 2.227 111.094 108.800 0.112 0.000 2.609 14 G HA2 0.592 4.551 3.960 -0.002 0.000 0.308 14 G HA3 0.592 4.551 3.960 -0.002 0.000 0.308 14 G C -0.433 174.466 174.900 -0.001 0.000 1.369 14 G CA -0.495 44.615 45.100 0.017 0.000 0.958 14 G HN 0.721 nan 8.290 nan 0.000 0.499 15 L N 1.919 123.112 121.223 -0.049 0.000 2.672 15 L HA 0.288 4.627 4.340 -0.002 0.000 0.236 15 L C 0.957 177.731 176.870 -0.160 0.000 1.092 15 L CA 0.142 54.953 54.840 -0.048 0.000 0.887 15 L CB 0.242 42.324 42.059 0.038 0.000 1.168 15 L HN 0.362 nan 8.230 nan 0.000 0.502 16 L N 1.553 122.587 121.223 -0.316 0.000 2.583 16 L HA 0.476 4.815 4.340 -0.002 0.000 0.239 16 L C 0.517 177.225 176.870 -0.270 0.000 1.347 16 L CA -0.231 54.255 54.840 -0.590 0.000 1.246 16 L CB -0.833 40.555 42.059 -1.119 0.000 1.496 16 L HN 0.237 nan 8.230 nan 0.000 0.413 17 G N 0.910 109.637 108.800 -0.120 0.000 2.340 17 G HA2 0.008 3.967 3.960 -0.002 0.000 0.282 17 G HA3 0.008 3.967 3.960 -0.002 0.000 0.282 17 G C -3.251 171.634 174.900 -0.025 0.000 1.312 17 G CA -1.061 44.024 45.100 -0.024 0.000 0.942 17 G HN -0.003 nan 8.290 nan 0.000 0.495 18 P HA 0.351 nan 4.420 nan 0.000 0.266 18 P C 0.333 177.620 177.300 -0.021 0.000 1.195 18 P CA -0.331 62.760 63.100 -0.014 0.000 0.768 18 P CB 0.542 32.237 31.700 -0.007 0.000 0.838 19 L N 3.654 124.863 121.223 -0.024 0.000 2.578 19 L HA -0.056 4.283 4.340 -0.002 0.000 0.279 19 L C 0.020 176.886 176.870 -0.008 0.000 1.227 19 L CA 1.392 56.222 54.840 -0.016 0.000 0.900 19 L CB -0.507 41.534 42.059 -0.029 0.000 1.144 19 L HN 0.348 nan 8.230 nan 0.000 0.496 20 Q N 5.820 125.625 119.800 0.007 0.000 2.323 20 Q HA 0.468 4.807 4.340 -0.002 0.000 0.271 20 Q C -1.181 174.813 176.000 -0.010 0.000 1.048 20 Q CA -0.570 55.226 55.803 -0.012 0.000 0.792 20 Q CB 2.479 31.199 28.738 -0.030 0.000 1.280 20 Q HN 0.735 nan 8.270 nan 0.000 0.441 21 M N 2.669 122.232 119.600 -0.063 0.000 2.134 21 M HA 0.407 4.886 4.480 -0.002 0.000 0.310 21 M C -1.149 175.024 176.300 -0.213 0.000 0.966 21 M CA -0.359 54.823 55.300 -0.197 0.000 0.922 21 M CB 1.512 34.058 32.600 -0.089 0.000 1.537 21 M HN 0.653 nan 8.290 nan 0.000 0.424 22 T N 3.277 117.653 114.554 -0.297 0.000 2.829 22 T HA 0.672 5.021 4.350 -0.002 0.000 0.280 22 T C -0.529 174.041 174.700 -0.217 0.000 0.999 22 T CA -0.699 61.281 62.100 -0.199 0.000 0.983 22 T CB 1.204 69.986 68.868 -0.143 0.000 0.968 22 T HN 0.645 nan 8.240 nan 0.000 0.446 23 I N 2.953 123.438 120.570 -0.141 0.000 2.355 23 I HA 0.297 4.465 4.170 -0.002 0.000 0.288 23 I C -0.106 175.965 176.117 -0.077 0.000 0.999 23 I CA -0.554 60.678 61.300 -0.112 0.000 1.163 23 I CB 1.099 39.049 38.000 -0.084 0.000 1.316 23 I HN 0.823 nan 8.210 nan 0.000 0.454 24 D N 5.203 125.561 120.400 -0.069 0.000 2.945 24 D HA -0.198 4.441 4.640 -0.002 0.000 0.225 24 D C 1.093 177.366 176.300 -0.046 0.000 1.158 24 D CA 1.326 55.297 54.000 -0.048 0.000 0.805 24 D CB -0.748 40.031 40.800 -0.035 0.000 1.098 24 D HN 1.161 nan 8.370 nan 0.000 0.426 25 G N -1.063 107.702 108.800 -0.059 0.000 2.176 25 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 25 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 25 G C 0.387 175.258 174.900 -0.049 0.000 0.979 25 G CA 0.589 45.658 45.100 -0.051 0.000 0.641 25 G HN 0.429 nan 8.290 nan 0.000 0.530 26 T N 3.264 117.787 114.554 -0.053 0.000 2.743 26 T HA 0.544 4.893 4.350 -0.002 0.000 0.292 26 T C -2.350 172.316 174.700 -0.057 0.000 0.972 26 T CA -0.949 61.124 62.100 -0.046 0.000 0.967 26 T CB 2.165 71.011 68.868 -0.036 0.000 0.926 26 T HN 0.062 nan 8.240 nan 0.000 0.459 27 P HA 0.175 nan 4.420 nan 0.000 0.266 27 P C -0.912 176.360 177.300 -0.048 0.000 1.195 27 P CA -0.275 62.792 63.100 -0.055 0.000 0.768 27 P CB 0.481 32.157 31.700 -0.039 0.000 0.838 28 V N 6.158 126.039 119.914 -0.055 0.000 2.407 28 V HA 0.286 4.405 4.120 -0.002 0.000 0.291 28 V C -2.125 173.952 176.094 -0.029 0.000 1.018 28 V CA -1.957 60.319 62.300 -0.041 0.000 0.842 28 V CB 1.404 33.198 31.823 -0.049 0.000 0.996 28 V HN 0.498 nan 8.190 nan 0.000 0.426 29 P HA 0.064 nan 4.420 nan 0.000 0.263 29 P C 0.639 177.932 177.300 -0.012 0.000 1.195 29 P CA 0.255 63.347 63.100 -0.014 0.000 0.762 29 P CB 0.548 32.242 31.700 -0.009 0.000 0.799 30 S N 1.909 117.599 115.700 -0.016 0.000 2.577 30 S HA 0.478 4.947 4.470 -0.002 0.000 0.219 30 S C 0.915 175.497 174.600 -0.030 0.000 0.962 30 S CA 0.165 58.356 58.200 -0.016 0.000 0.921 30 S CB -0.627 62.566 63.200 -0.012 0.000 0.789 30 S HN 0.775 nan 8.310 nan 0.000 0.497 31 G N 1.431 110.216 108.800 -0.024 0.000 2.396 31 G HA2 0.047 4.006 3.960 -0.002 0.000 0.254 31 G HA3 0.047 4.006 3.960 -0.002 0.000 0.254 31 G C -0.208 174.672 174.900 -0.034 0.000 1.248 31 G CA -0.451 44.636 45.100 -0.021 0.000 1.033 31 G HN 1.058 nan 8.290 nan 0.000 0.502 32 T N -0.605 113.929 114.554 -0.033 0.000 2.802 32 T HA 0.508 4.857 4.350 -0.002 0.000 0.305 32 T C -0.922 173.728 174.700 -0.083 0.000 1.053 32 T CA 0.019 62.103 62.100 -0.026 0.000 1.058 32 T CB 1.300 70.183 68.868 0.024 0.000 0.988 32 T HN 0.322 nan 8.240 nan 0.000 0.539 33 P HA -0.104 nan 4.420 nan 0.000 0.216 33 P C 1.578 178.818 177.300 -0.101 0.000 1.153 33 P CA 1.102 64.221 63.100 0.032 0.000 0.858 33 P CB 0.073 31.899 31.700 0.210 0.000 0.789 34 K N -0.297 120.006 120.400 -0.162 0.000 2.097 34 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 34 K C 2.174 178.257 176.600 -0.861 0.000 1.050 34 K CA 1.311 57.329 56.287 -0.448 0.000 0.938 34 K CB -0.842 31.420 32.500 -0.398 0.000 0.718 34 K HN 0.300 nan 8.250 nan 0.000 0.442 35 Q N 1.034 120.250 119.800 -0.975 0.000 2.079 35 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 35 Q C 2.134 177.878 176.000 -0.428 0.000 0.974 35 Q CA 1.186 56.489 55.803 -0.834 0.000 0.840 35 Q CB 0.118 28.574 28.738 -0.469 0.000 0.898 35 Q HN 0.180 nan 8.270 nan 0.000 0.430 36 R N -0.277 120.026 120.500 -0.328 0.000 2.105 36 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 36 R C 2.287 178.402 176.300 -0.308 0.000 1.135 36 R CA 1.152 57.107 56.100 -0.242 0.000 0.967 36 R CB -0.338 29.856 30.300 -0.177 0.000 0.861 36 R HN 0.326 nan 8.270 nan 0.000 0.442 37 A N 0.516 123.049 122.820 -0.478 0.000 1.933 37 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 37 A C 2.319 179.646 177.584 -0.429 0.000 1.175 37 A CA 1.283 53.000 52.037 -0.533 0.000 0.628 37 A CB -0.443 17.968 19.000 -0.981 0.000 0.814 37 A HN 0.117 nan 8.150 nan 0.000 0.444 38 V N -0.215 119.453 119.914 -0.411 0.000 2.255 38 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 38 V C 2.484 178.427 176.094 -0.252 0.000 1.051 38 V CA 2.029 64.144 62.300 -0.309 0.000 1.018 38 V CB -0.853 30.834 31.823 -0.227 0.000 0.641 38 V HN 0.596 nan 8.190 nan 0.000 0.445 39 L N 0.885 121.979 121.223 -0.215 0.000 2.012 39 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 39 L C 2.480 179.244 176.870 -0.176 0.000 1.073 39 L CA 2.466 57.209 54.840 -0.162 0.000 0.748 39 L CB -1.140 40.865 42.059 -0.089 0.000 0.891 39 L HN 0.243 nan 8.230 nan 0.000 0.431 40 A N -0.829 121.893 122.820 -0.163 0.000 1.892 40 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 40 A C 2.253 179.720 177.584 -0.195 0.000 1.188 40 A CA 2.349 54.312 52.037 -0.124 0.000 0.631 40 A CB -0.609 18.378 19.000 -0.021 0.000 0.822 40 A HN 0.502 nan 8.150 nan 0.000 0.447 41 M N -0.598 118.824 119.600 -0.297 0.000 2.108 41 M HA -0.105 4.374 4.480 -0.002 0.000 0.261 41 M C 2.195 178.329 176.300 -0.276 0.000 1.066 41 M CA 1.356 56.425 55.300 -0.385 0.000 1.107 41 M CB -1.299 30.999 32.600 -0.504 0.000 1.356 41 M HN 0.427 nan 8.290 nan 0.000 0.406 42 L N -1.023 120.058 121.223 -0.237 0.000 2.056 42 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 42 L C 2.444 179.171 176.870 -0.238 0.000 1.078 42 L CA 0.702 55.419 54.840 -0.204 0.000 0.749 42 L CB -0.699 41.247 42.059 -0.189 0.000 0.901 42 L HN 0.064 nan 8.230 nan 0.000 0.433 43 V N 0.005 119.755 119.914 -0.273 0.000 2.358 43 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 43 V C 2.330 178.311 176.094 -0.188 0.000 1.047 43 V CA 1.574 63.706 62.300 -0.279 0.000 1.035 43 V CB -0.280 31.391 31.823 -0.253 0.000 0.658 43 V HN 0.293 nan 8.190 nan 0.000 0.452 44 I N 0.641 121.079 120.570 -0.221 0.000 2.194 44 I HA -0.249 3.919 4.170 -0.002 0.000 0.246 44 I C 1.510 177.531 176.117 -0.160 0.000 1.093 44 I CA 1.584 62.725 61.300 -0.265 0.000 1.355 44 I CB -0.298 37.382 38.000 -0.533 0.000 1.046 44 I HN 0.376 nan 8.210 nan 0.000 0.413 45 N N 1.691 120.293 118.700 -0.164 0.000 2.376 45 N HA 0.061 4.799 4.740 -0.002 0.000 0.249 45 N C -0.339 175.115 175.510 -0.093 0.000 1.140 45 N CA -0.164 52.820 53.050 -0.109 0.000 0.870 45 N CB 0.137 38.556 38.487 -0.114 0.000 1.124 45 N HN 0.424 nan 8.380 nan 0.000 0.505 46 R N 1.094 121.532 120.500 -0.103 0.000 2.583 46 R HA -0.005 4.333 4.340 -0.002 0.000 0.274 46 R C 0.043 176.307 176.300 -0.060 0.000 0.998 46 R CA 0.246 56.283 56.100 -0.104 0.000 1.081 46 R CB -0.016 30.217 30.300 -0.112 0.000 0.940 46 R HN 0.077 nan 8.270 nan 0.000 0.413 47 N N 0.037 118.703 118.700 -0.056 0.000 2.909 47 N HA -0.156 4.583 4.740 -0.002 0.000 0.242 47 N C -0.938 174.558 175.510 -0.023 0.000 0.975 47 N CA 1.353 54.385 53.050 -0.030 0.000 0.921 47 N CB -0.476 38.001 38.487 -0.017 0.000 1.112 47 N HN 0.685 nan 8.380 nan 0.000 0.581 48 R N 0.015 120.496 120.500 -0.032 0.000 2.807 48 R HA 0.526 4.865 4.340 -0.002 0.000 0.276 48 R C -2.546 173.737 176.300 -0.030 0.000 0.979 48 R CA -1.583 54.501 56.100 -0.026 0.000 0.928 48 R CB 1.384 31.669 30.300 -0.024 0.000 1.191 48 R HN -0.115 nan 8.270 nan 0.000 0.471 49 P HA 0.157 nan 4.420 nan 0.000 0.275 49 P C -0.597 176.687 177.300 -0.026 0.000 1.227 49 P CA -0.352 62.733 63.100 -0.025 0.000 0.781 49 P CB 0.683 32.362 31.700 -0.035 0.000 0.906 50 V N 3.216 123.124 119.914 -0.011 0.000 2.384 50 V HA 0.507 4.626 4.120 -0.002 0.000 0.287 50 V C 1.014 177.116 176.094 0.014 0.000 1.020 50 V CA -0.619 61.670 62.300 -0.018 0.000 0.850 50 V CB 1.118 32.915 31.823 -0.043 0.000 0.987 50 V HN 0.732 nan 8.190 nan 0.000 0.436 51 G N 2.816 111.614 108.800 -0.004 0.000 2.554 51 G HA2 0.316 4.275 3.960 -0.002 0.000 0.238 51 G HA3 0.316 4.275 3.960 -0.002 0.000 0.238 51 G C 1.054 175.983 174.900 0.047 0.000 1.259 51 G CA -0.271 44.833 45.100 0.007 0.000 0.843 51 G HN 0.543 nan 8.290 nan 0.000 0.582 52 V N 1.339 121.296 119.914 0.071 0.000 2.407 52 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 52 V C 2.469 178.613 176.094 0.084 0.000 1.055 52 V CA 2.153 64.524 62.300 0.118 0.000 1.049 52 V CB -0.413 31.488 31.823 0.130 0.000 0.662 52 V HN 0.651 nan 8.190 nan 0.000 0.455 53 D N 0.503 120.936 120.400 0.055 0.000 2.117 53 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 53 D C 2.259 178.584 176.300 0.042 0.000 0.987 53 D CA 1.656 55.687 54.000 0.051 0.000 0.829 53 D CB -0.349 40.472 40.800 0.035 0.000 0.961 53 D HN 0.437 nan 8.370 nan 0.000 0.460 54 A N 0.705 123.533 122.820 0.014 0.000 1.902 54 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 54 A C 2.415 179.962 177.584 -0.060 0.000 1.181 54 A CA 0.976 52.997 52.037 -0.027 0.000 0.623 54 A CB -0.803 18.168 19.000 -0.050 0.000 0.818 54 A HN 0.211 nan 8.150 nan 0.000 0.443 55 L N -0.667 120.534 121.223 -0.037 0.000 2.017 55 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 55 L C 2.524 179.396 176.870 0.003 0.000 1.073 55 L CA 1.384 56.182 54.840 -0.069 0.000 0.745 55 L CB -0.548 41.509 42.059 -0.004 0.000 0.894 55 L HN 0.385 nan 8.230 nan 0.000 0.432 56 I N -0.585 120.072 120.570 0.144 0.000 2.163 56 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 56 I C 2.527 178.811 176.117 0.277 0.000 1.085 56 I CA 1.620 63.127 61.300 0.345 0.000 1.347 56 I CB -0.538 37.635 38.000 0.288 0.000 1.044 56 I HN 0.279 nan 8.210 nan 0.000 0.408 57 T N 0.772 115.401 114.554 0.125 0.000 2.684 57 T HA -0.193 4.155 4.350 -0.002 0.000 0.267 57 T C 2.059 176.784 174.700 0.042 0.000 1.036 57 T CA 1.577 63.723 62.100 0.077 0.000 1.148 57 T CB -0.384 68.500 68.868 0.027 0.000 0.863 57 T HN 0.494 nan 8.240 nan 0.000 0.436 58 A N 1.147 123.927 122.820 -0.067 0.000 1.933 58 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 58 A C 2.316 179.916 177.584 0.027 0.000 1.175 58 A CA 1.179 53.123 52.037 -0.154 0.000 0.628 58 A CB -0.703 17.901 19.000 -0.659 0.000 0.814 58 A HN 0.464 nan 8.150 nan 0.000 0.444 59 L N -2.745 118.418 121.223 -0.100 0.000 2.068 59 L HA -0.058 4.281 4.340 -0.002 0.000 0.204 59 L C 2.003 178.736 176.870 -0.228 0.000 1.076 59 L CA 0.931 55.616 54.840 -0.258 0.000 0.753 59 L CB -0.419 41.034 42.059 -1.009 0.000 0.910 59 L HN 0.625 nan 8.230 nan 0.000 0.439 60 W N -0.045 121.358 121.300 0.170 0.000 2.714 60 W HA 0.214 4.873 4.660 -0.002 0.000 0.353 60 W C 0.932 177.507 176.519 0.093 0.000 0.999 60 W CA -0.392 57.033 57.345 0.134 0.000 1.629 60 W CB 0.289 29.830 29.460 0.134 0.000 1.106 60 W HN 0.223 nan 8.180 nan 0.000 0.545 61 E N 0.848 121.182 120.200 0.223 0.000 3.357 61 E HA -0.363 3.986 4.350 -0.002 0.000 0.416 61 E C 1.541 178.158 176.600 0.028 0.000 1.565 61 E CA 2.487 58.938 56.400 0.085 0.000 1.422 61 E CB -1.182 28.545 29.700 0.045 0.000 1.536 61 E HN 0.125 nan 8.360 nan 0.000 0.459 62 E N 0.841 120.975 120.200 -0.111 0.000 2.358 62 E HA -0.108 4.241 4.350 -0.002 0.000 0.195 62 E C 0.446 176.742 176.600 -0.507 0.000 1.010 62 E CA 1.071 57.223 56.400 -0.413 0.000 0.856 62 E CB -0.093 29.178 29.700 -0.713 0.000 0.795 62 E HN 0.523 nan 8.360 nan 0.000 0.504 63 W N 3.227 124.596 121.300 0.115 0.000 2.148 63 W HA 0.371 5.030 4.660 -0.002 0.000 0.288 63 W C -2.318 174.226 176.519 0.042 0.000 0.920 63 W CA -2.208 55.179 57.345 0.071 0.000 1.904 63 W CB 0.950 30.447 29.460 0.061 0.000 2.083 63 W HN -0.134 nan 8.180 nan 0.000 0.398 64 P HA 0.198 nan 4.420 nan 0.000 0.275 64 P C -1.891 175.221 177.300 -0.312 0.000 1.228 64 P CA -0.968 62.007 63.100 -0.210 0.000 0.786 64 P CB 0.745 32.357 31.700 -0.146 0.000 0.927 65 P HA 0.045 nan 4.420 nan 0.000 0.274 65 P C 1.027 178.147 177.300 -0.299 0.000 1.246 65 P CA -0.242 62.636 63.100 -0.369 0.000 0.795 65 P CB 0.416 31.871 31.700 -0.409 0.000 1.006 66 S N 0.237 115.833 115.700 -0.174 0.000 2.400 66 S HA -0.099 4.370 4.470 -0.002 0.000 0.232 66 S C 1.708 176.222 174.600 -0.144 0.000 1.025 66 S CA 1.159 59.284 58.200 -0.125 0.000 0.993 66 S CB -1.394 61.760 63.200 -0.076 0.000 0.808 66 S HN 0.708 nan 8.310 nan 0.000 0.478 67 G N 0.028 108.725 108.800 -0.172 0.000 3.591 67 G HA2 0.584 4.543 3.960 -0.002 0.000 0.282 67 G HA3 0.584 4.543 3.960 -0.002 0.000 0.282 67 G C 1.008 175.773 174.900 -0.225 0.000 1.238 67 G CA 0.165 45.171 45.100 -0.156 0.000 0.993 67 G HN 0.589 nan 8.290 nan 0.000 0.542 68 A N 1.243 123.862 122.820 -0.335 0.000 1.883 68 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 68 A C 2.406 179.889 177.584 -0.168 0.000 1.186 68 A CA 1.360 53.123 52.037 -0.457 0.000 0.624 68 A CB -0.279 18.384 19.000 -0.562 0.000 0.822 68 A HN 0.409 nan 8.150 nan 0.000 0.444 69 R N -0.759 119.640 120.500 -0.168 0.000 2.081 69 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 69 R C 2.514 178.548 176.300 -0.444 0.000 1.131 69 R CA 1.132 57.078 56.100 -0.256 0.000 0.960 69 R CB -0.478 29.704 30.300 -0.197 0.000 0.856 69 R HN 0.528 nan 8.270 nan 0.000 0.436 70 A N 0.647 123.323 122.820 -0.239 0.000 1.908 70 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 70 A C 2.208 179.683 177.584 -0.183 0.000 1.181 70 A CA 1.940 53.895 52.037 -0.136 0.000 0.627 70 A CB -0.494 18.469 19.000 -0.063 0.000 0.818 70 A HN 0.249 nan 8.150 nan 0.000 0.445 71 S N -0.077 115.491 115.700 -0.219 0.000 2.356 71 S HA -0.117 4.351 4.470 -0.002 0.000 0.223 71 S C 1.821 176.032 174.600 -0.649 0.000 1.032 71 S CA 1.369 59.327 58.200 -0.405 0.000 1.005 71 S CB -0.379 62.754 63.200 -0.113 0.000 0.867 71 S HN 0.474 nan 8.310 nan 0.000 0.449 72 I N 1.876 122.308 120.570 -0.229 0.000 2.163 72 I HA -0.180 3.988 4.170 -0.002 0.000 0.243 72 I C 2.251 178.301 176.117 -0.110 0.000 1.085 72 I CA 1.621 62.877 61.300 -0.075 0.000 1.347 72 I CB -1.754 36.255 38.000 0.016 0.000 1.044 72 I HN 0.328 nan 8.210 nan 0.000 0.408 73 H N 0.630 119.655 119.070 -0.076 0.000 2.352 73 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 73 H C 2.528 177.795 175.328 -0.102 0.000 1.097 73 H CA 1.574 57.590 56.048 -0.054 0.000 1.311 73 H CB -0.582 29.178 29.762 -0.003 0.000 1.377 73 H HN 0.248 nan 8.280 nan 0.000 0.504 74 S N 0.128 115.790 115.700 -0.062 0.000 2.368 74 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 74 S C 2.092 176.669 174.600 -0.038 0.000 1.029 74 S CA 0.896 59.039 58.200 -0.095 0.000 0.988 74 S CB -0.406 62.687 63.200 -0.178 0.000 0.838 74 S HN 0.512 nan 8.310 nan 0.000 0.462 75 Y N 0.938 121.238 120.300 -0.001 0.000 2.145 75 Y HA -0.126 4.423 4.550 -0.002 0.000 0.286 75 Y C 2.582 178.428 175.900 -0.091 0.000 1.145 75 Y CA 0.494 58.567 58.100 -0.045 0.000 1.148 75 Y CB -0.545 37.874 38.460 -0.068 0.000 0.981 75 Y HN 0.052 nan 8.280 nan 0.000 0.507 76 V N -0.730 119.178 119.914 -0.010 0.000 2.343 76 V HA -0.323 3.795 4.120 -0.002 0.000 0.247 76 V C 2.502 178.569 176.094 -0.044 0.000 1.051 76 V CA 2.053 64.267 62.300 -0.142 0.000 1.036 76 V CB -0.798 30.772 31.823 -0.422 0.000 0.654 76 V HN 0.412 nan 8.190 nan 0.000 0.451 77 S N 0.403 116.099 115.700 -0.006 0.000 2.359 77 S HA -0.238 4.231 4.470 -0.002 0.000 0.224 77 S C 1.941 176.556 174.600 0.026 0.000 1.035 77 S CA 2.030 60.239 58.200 0.015 0.000 1.018 77 S CB -0.454 62.758 63.200 0.020 0.000 0.876 77 S HN 0.664 nan 8.310 nan 0.000 0.448 78 N N 1.494 120.221 118.700 0.045 0.000 2.104 78 N HA -0.016 4.723 4.740 -0.002 0.000 0.190 78 N C 1.783 177.318 175.510 0.040 0.000 1.024 78 N CA 1.289 54.372 53.050 0.054 0.000 0.853 78 N CB -0.736 37.806 38.487 0.092 0.000 1.008 78 N HN 0.406 nan 8.380 nan 0.000 0.424 79 L N 0.657 121.900 121.223 0.034 0.000 2.083 79 L HA -0.079 4.259 4.340 -0.002 0.000 0.209 79 L C 2.437 179.326 176.870 0.031 0.000 1.083 79 L CA 1.004 55.859 54.840 0.025 0.000 0.752 79 L CB -0.221 41.839 42.059 0.001 0.000 0.899 79 L HN 0.122 nan 8.230 nan 0.000 0.433 80 R N 0.038 120.552 120.500 0.022 0.000 2.096 80 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 80 R C 2.318 178.636 176.300 0.029 0.000 1.127 80 R CA 1.228 57.345 56.100 0.028 0.000 0.968 80 R CB -0.168 30.147 30.300 0.025 0.000 0.861 80 R HN 0.321 nan 8.270 nan 0.000 0.440 81 K N 0.537 120.953 120.400 0.026 0.000 2.057 81 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 81 K C 2.101 178.713 176.600 0.021 0.000 1.049 81 K CA 1.208 57.508 56.287 0.022 0.000 0.931 81 K CB -0.121 32.392 32.500 0.022 0.000 0.714 81 K HN 0.143 nan 8.250 nan 0.000 0.440 82 L N 0.740 121.977 121.223 0.024 0.000 2.027 82 L HA -0.190 4.148 4.340 -0.002 0.000 0.206 82 L C 2.329 179.211 176.870 0.020 0.000 1.074 82 L CA 1.096 55.947 54.840 0.019 0.000 0.745 82 L CB -0.484 41.588 42.059 0.021 0.000 0.898 82 L HN 0.162 nan 8.230 nan 0.000 0.433 83 L N -0.236 121.012 121.223 0.041 0.000 2.083 83 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 83 L C 2.608 179.498 176.870 0.033 0.000 1.083 83 L CA 1.286 56.158 54.840 0.054 0.000 0.752 83 L CB -1.124 40.989 42.059 0.091 0.000 0.899 83 L HN 0.341 nan 8.230 nan 0.000 0.433 84 G N -0.360 108.456 108.800 0.028 0.000 2.501 84 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.220 84 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.220 84 G C 1.548 176.454 174.900 0.010 0.000 1.114 84 G CA 0.643 45.755 45.100 0.020 0.000 0.757 84 G HN 0.507 nan 8.290 nan 0.000 0.559 85 G N 0.625 109.428 108.800 0.005 0.000 2.470 85 G HA2 0.114 4.072 3.960 -0.002 0.000 0.220 85 G HA3 0.114 4.072 3.960 -0.002 0.000 0.220 85 G C 1.562 176.456 174.900 -0.010 0.000 1.121 85 G CA 1.064 46.162 45.100 -0.004 0.000 0.766 85 G HN 0.615 nan 8.290 nan 0.000 0.553 86 A N -0.300 122.515 122.820 -0.008 0.000 2.337 86 A HA 0.501 4.820 4.320 -0.002 0.000 0.227 86 A C 1.945 179.528 177.584 -0.001 0.000 1.259 86 A CA 1.073 53.102 52.037 -0.012 0.000 0.870 86 A CB -0.476 18.512 19.000 -0.020 0.000 0.927 86 A HN 1.466 nan 8.150 nan 0.000 0.497 87 G N -0.441 108.361 108.800 0.003 0.000 2.148 87 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 87 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 87 G C 0.163 175.070 174.900 0.011 0.000 0.981 87 G CA 0.656 45.760 45.100 0.006 0.000 0.670 87 G HN 1.173 nan 8.290 nan 0.000 0.528 88 I N -2.432 118.148 120.570 0.017 0.000 3.062 88 I HA 0.765 4.934 4.170 -0.002 0.000 0.318 88 I C 0.117 176.248 176.117 0.024 0.000 1.026 88 I CA -2.183 59.131 61.300 0.023 0.000 1.096 88 I CB 0.821 38.841 38.000 0.034 0.000 1.348 88 I HN -0.075 nan 8.210 nan 0.000 0.543 89 D N 2.413 122.828 120.400 0.025 0.000 2.365 89 D HA 0.330 4.969 4.640 -0.002 0.000 0.237 89 D C -1.909 174.409 176.300 0.031 0.000 1.190 89 D CA -2.300 51.714 54.000 0.025 0.000 0.867 89 D CB 1.325 42.137 40.800 0.021 0.000 1.050 89 D HN 0.271 nan 8.370 nan 0.000 0.491 90 P HA -0.050 nan 4.420 nan 0.000 0.222 90 P C 1.006 178.331 177.300 0.042 0.000 1.147 90 P CA 0.790 63.913 63.100 0.040 0.000 0.790 90 P CB 0.273 31.994 31.700 0.036 0.000 0.780 91 R N -0.970 119.552 120.500 0.038 0.000 2.236 91 R HA 0.045 4.384 4.340 -0.002 0.000 0.208 91 R C 1.716 178.040 176.300 0.038 0.000 1.036 91 R CA 0.677 56.802 56.100 0.042 0.000 1.001 91 R CB -0.504 29.816 30.300 0.033 0.000 0.896 91 R HN 0.173 nan 8.270 nan 0.000 0.464 92 V N -0.147 119.787 119.914 0.033 0.000 2.492 92 V HA -0.100 4.019 4.120 -0.002 0.000 0.241 92 V C 2.199 178.311 176.094 0.031 0.000 1.041 92 V CA 0.955 63.272 62.300 0.028 0.000 1.057 92 V CB 0.056 31.892 31.823 0.023 0.000 0.711 92 V HN 0.009 nan 8.190 nan 0.000 0.468 93 V N 0.023 119.959 119.914 0.038 0.000 2.307 93 V HA -0.034 4.085 4.120 -0.002 0.000 0.245 93 V C 1.072 177.184 176.094 0.030 0.000 1.045 93 V CA 1.264 63.588 62.300 0.041 0.000 1.024 93 V CB -0.246 31.615 31.823 0.064 0.000 0.651 93 V HN 0.398 nan 8.190 nan 0.000 0.449 94 L N 1.223 122.471 121.223 0.042 0.000 2.371 94 L HA 0.714 5.053 4.340 -0.002 0.000 0.262 94 L C 0.024 176.953 176.870 0.098 0.000 1.054 94 L CA -0.876 53.994 54.840 0.050 0.000 0.924 94 L CB -0.081 41.996 42.059 0.030 0.000 1.295 94 L HN 0.088 nan 8.230 nan 0.000 0.441 95 A N 3.766 126.644 122.820 0.096 0.000 2.309 95 A HA 0.841 5.160 4.320 -0.002 0.000 0.298 95 A C 0.055 177.710 177.584 0.120 0.000 1.165 95 A CA -0.103 51.986 52.037 0.087 0.000 0.821 95 A CB 0.708 19.730 19.000 0.036 0.000 1.102 95 A HN 0.932 nan 8.150 nan 0.000 0.500 96 A N 1.563 124.429 122.820 0.076 0.000 2.276 96 A HA 0.658 4.977 4.320 -0.002 0.000 0.300 96 A C 0.388 177.873 177.584 -0.164 0.000 1.235 96 A CA 0.285 52.255 52.037 -0.112 0.000 0.867 96 A CB 0.027 19.006 19.000 -0.036 0.000 1.137 96 A HN 1.994 nan 8.150 nan 0.000 0.527 97 A N 4.030 126.694 122.820 -0.260 0.000 2.356 97 A HA 0.795 5.114 4.320 -0.002 0.000 0.323 97 A C -1.799 175.667 177.584 -0.196 0.000 1.119 97 A CA -1.806 50.128 52.037 -0.171 0.000 0.790 97 A CB 0.712 19.640 19.000 -0.120 0.000 1.273 97 A HN 0.495 nan 8.150 nan 0.000 0.452 98 P HA -0.133 nan 4.420 nan 0.000 0.216 98 P C -1.441 175.798 177.300 -0.101 0.000 1.157 98 P CA 1.729 64.769 63.100 -0.100 0.000 0.880 98 P CB -0.879 30.783 31.700 -0.063 0.000 0.791 99 P HA 0.126 nan 4.420 nan 0.000 0.269 99 P C 0.694 177.934 177.300 -0.100 0.000 1.376 99 P CA 1.110 64.165 63.100 -0.075 0.000 0.775 99 P CB -0.543 31.124 31.700 -0.055 0.000 1.345 100 G N -1.133 107.556 108.800 -0.185 0.000 2.460 100 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.207 100 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.207 100 G C -1.416 173.194 174.900 -0.483 0.000 1.170 100 G CA -0.897 44.051 45.100 -0.253 0.000 1.151 100 G HN 0.114 nan 8.290 nan 0.000 0.575 101 Y N 0.527 120.820 120.300 -0.012 0.000 2.462 101 Y HA 0.809 5.358 4.550 -0.002 0.000 0.346 101 Y C 0.580 176.455 175.900 -0.041 0.000 0.976 101 Y CA -0.710 57.379 58.100 -0.018 0.000 1.044 101 Y CB 2.244 40.698 38.460 -0.010 0.000 1.230 101 Y HN 0.644 nan 8.280 nan 0.000 0.455 102 R N 3.297 123.862 120.500 0.107 0.000 2.502 102 R HA 0.481 4.820 4.340 -0.002 0.000 0.300 102 R C -2.091 174.214 176.300 0.009 0.000 0.984 102 R CA -0.977 55.139 56.100 0.027 0.000 0.882 102 R CB 1.227 31.527 30.300 0.001 0.000 1.180 102 R HN 0.745 nan 8.270 nan 0.000 0.444 103 L N 3.530 124.725 121.223 -0.046 0.000 2.283 103 L HA 0.316 4.655 4.340 -0.002 0.000 0.287 103 L C -0.860 175.958 176.870 -0.085 0.000 1.073 103 L CA 0.444 55.227 54.840 -0.094 0.000 0.822 103 L CB 1.532 43.465 42.059 -0.210 0.000 1.186 103 L HN 0.513 nan 8.230 nan 0.000 0.436 104 S N 7.348 123.022 115.700 -0.044 0.000 2.423 104 S HA 0.654 5.123 4.470 -0.002 0.000 0.317 104 S C -0.375 174.221 174.600 -0.007 0.000 1.065 104 S CA -0.443 57.744 58.200 -0.022 0.000 1.111 104 S CB -0.155 63.044 63.200 -0.001 0.000 0.968 104 S HN 0.564 nan 8.310 nan 0.000 0.474 105 I N 0.282 120.844 120.570 -0.013 0.000 2.722 105 I HA 0.615 4.784 4.170 -0.002 0.000 0.295 105 I C -3.154 172.982 176.117 0.032 0.000 1.161 105 I CA -3.099 58.219 61.300 0.031 0.000 1.032 105 I CB 1.995 40.020 38.000 0.041 0.000 1.244 105 I HN 0.186 nan 8.210 nan 0.000 0.421 106 P HA 0.135 nan 4.420 nan 0.000 0.266 106 P C -0.253 177.075 177.300 0.046 0.000 1.195 106 P CA 0.135 63.260 63.100 0.041 0.000 0.768 106 P CB 0.693 32.419 31.700 0.043 0.000 0.838 107 D N 1.670 122.091 120.400 0.035 0.000 2.149 107 D HA -0.208 4.430 4.640 -0.002 0.000 0.194 107 D C 1.420 177.750 176.300 0.049 0.000 1.001 107 D CA 1.571 55.594 54.000 0.038 0.000 0.849 107 D CB -0.311 40.508 40.800 0.031 0.000 0.939 107 D HN 0.490 nan 8.370 nan 0.000 0.449 108 N N -0.482 118.246 118.700 0.047 0.000 2.571 108 N HA -0.092 4.647 4.740 -0.002 0.000 0.189 108 N C 0.995 176.539 175.510 0.056 0.000 1.154 108 N CA 1.182 54.260 53.050 0.047 0.000 0.907 108 N CB -0.767 37.742 38.487 0.038 0.000 0.977 108 N HN 0.224 nan 8.380 nan 0.000 0.449 109 T N -4.248 110.352 114.554 0.076 0.000 3.122 109 T HA 0.194 4.543 4.350 -0.002 0.000 0.250 109 T C 0.449 175.239 174.700 0.150 0.000 1.067 109 T CA -0.630 61.530 62.100 0.100 0.000 0.966 109 T CB -1.026 67.918 68.868 0.128 0.000 1.002 109 T HN 0.255 nan 8.240 nan 0.000 0.542 110 C N 3.032 122.404 119.300 0.120 0.000 2.379 110 C HA 0.528 4.987 4.460 -0.002 0.000 0.323 110 C C 1.582 176.608 174.990 0.061 0.000 1.262 110 C CA -0.544 58.545 59.018 0.117 0.000 1.581 110 C CB 1.109 28.902 27.740 0.087 0.000 2.221 110 C HN 0.609 nan 8.230 nan 0.000 0.497 111 D N 3.505 123.922 120.400 0.029 0.000 2.149 111 D HA -0.201 4.438 4.640 -0.002 0.000 0.198 111 D C 1.607 177.894 176.300 -0.022 0.000 0.990 111 D CA 1.244 55.234 54.000 -0.017 0.000 0.839 111 D CB -0.421 40.330 40.800 -0.082 0.000 0.948 111 D HN 0.495 nan 8.370 nan 0.000 0.460 112 L N 1.116 122.313 121.223 -0.042 0.000 2.046 112 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 112 L C 2.415 179.349 176.870 0.107 0.000 1.077 112 L CA 2.319 57.156 54.840 -0.006 0.000 0.747 112 L CB -1.158 40.896 42.059 -0.008 0.000 0.896 112 L HN 0.182 nan 8.230 nan 0.000 0.432 113 G N -0.878 107.968 108.800 0.077 0.000 2.440 113 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 113 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 113 G C 1.784 176.729 174.900 0.075 0.000 1.154 113 G CA 0.846 45.989 45.100 0.073 0.000 0.767 113 G HN 0.404 nan 8.290 nan 0.000 0.552 114 R N -0.901 119.647 120.500 0.081 0.000 2.075 114 R HA 0.007 4.346 4.340 -0.002 0.000 0.232 114 R C 2.290 178.651 176.300 0.101 0.000 1.126 114 R CA 1.162 57.309 56.100 0.078 0.000 0.963 114 R CB -0.524 29.820 30.300 0.074 0.000 0.858 114 R HN 0.424 nan 8.270 nan 0.000 0.435 115 F N 1.260 121.211 119.950 0.001 0.000 2.069 115 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 115 F C 2.027 177.846 175.800 0.031 0.000 1.113 115 F CA 1.442 59.460 58.000 0.030 0.000 1.214 115 F CB -0.411 38.601 39.000 0.021 0.000 0.978 115 F HN -0.276 nan 8.300 nan 0.000 0.474 116 V N 0.792 120.723 119.914 0.028 0.000 2.282 116 V HA -0.366 3.753 4.120 -0.002 0.000 0.249 116 V C 2.778 178.798 176.094 -0.124 0.000 1.057 116 V CA 2.060 64.317 62.300 -0.071 0.000 1.032 116 V CB -1.666 30.183 31.823 0.045 0.000 0.645 116 V HN 0.537 nan 8.190 nan 0.000 0.447 117 A N -0.696 122.088 122.820 -0.060 0.000 1.877 117 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 117 A C 2.206 179.731 177.584 -0.098 0.000 1.186 117 A CA 1.684 53.688 52.037 -0.054 0.000 0.620 117 A CB -0.432 18.561 19.000 -0.012 0.000 0.822 117 A HN 0.524 nan 8.150 nan 0.000 0.443 118 E N -0.226 119.916 120.200 -0.098 0.000 2.106 118 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 118 E C 1.972 178.472 176.600 -0.166 0.000 0.984 118 E CA 1.240 57.593 56.400 -0.078 0.000 0.806 118 E CB -0.276 29.426 29.700 0.003 0.000 0.750 118 E HN 0.730 nan 8.360 nan 0.000 0.458 119 K N 0.507 120.719 120.400 -0.315 0.000 2.025 119 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 119 K C 2.091 178.551 176.600 -0.233 0.000 1.049 119 K CA 1.653 57.736 56.287 -0.340 0.000 0.933 119 K CB -0.035 32.117 32.500 -0.579 0.000 0.714 119 K HN -0.019 nan 8.250 nan 0.000 0.438 120 T N 0.976 115.404 114.554 -0.211 0.000 2.684 120 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 120 T C 1.884 176.491 174.700 -0.154 0.000 1.036 120 T CA 1.523 63.517 62.100 -0.177 0.000 1.148 120 T CB -0.376 68.442 68.868 -0.083 0.000 0.863 120 T HN 0.430 nan 8.240 nan 0.000 0.436 121 A N 1.304 124.011 122.820 -0.189 0.000 1.933 121 A HA 0.101 4.419 4.320 -0.002 0.000 0.218 121 A C 2.634 180.016 177.584 -0.337 0.000 1.175 121 A CA 1.864 53.685 52.037 -0.359 0.000 0.628 121 A CB -1.320 17.187 19.000 -0.821 0.000 0.814 121 A HN 0.528 nan 8.150 nan 0.000 0.444 122 G N -0.693 107.989 108.800 -0.196 0.000 2.408 122 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.217 122 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.217 122 G C 1.492 176.374 174.900 -0.030 0.000 1.150 122 G CA 1.158 46.253 45.100 -0.010 0.000 0.776 122 G HN 0.308 nan 8.290 nan 0.000 0.542 123 V N 0.612 120.456 119.914 -0.117 0.000 2.261 123 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 123 V C 2.573 178.587 176.094 -0.132 0.000 1.047 123 V CA 1.836 64.047 62.300 -0.149 0.000 1.015 123 V CB -0.668 31.002 31.823 -0.255 0.000 0.642 123 V HN 0.419 nan 8.190 nan 0.000 0.446 124 H N 0.207 119.243 119.070 -0.057 0.000 2.387 124 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 124 H C 2.358 177.655 175.328 -0.052 0.000 1.099 124 H CA 1.750 57.765 56.048 -0.055 0.000 1.315 124 H CB -0.465 29.253 29.762 -0.074 0.000 1.380 124 H HN 0.467 nan 8.280 nan 0.000 0.513 125 A N 1.069 123.931 122.820 0.070 0.000 1.873 125 A HA -0.058 4.261 4.320 -0.002 0.000 0.215 125 A C 2.704 180.260 177.584 -0.047 0.000 1.186 125 A CA 1.726 53.779 52.037 0.027 0.000 0.616 125 A CB -0.780 18.276 19.000 0.093 0.000 0.823 125 A HN 0.427 nan 8.150 nan 0.000 0.442 126 A N -0.268 122.553 122.820 0.003 0.000 1.969 126 A HA 0.227 4.545 4.320 -0.002 0.000 0.218 126 A C 2.436 180.014 177.584 -0.010 0.000 1.169 126 A CA 1.814 53.870 52.037 0.031 0.000 0.635 126 A CB -0.865 18.242 19.000 0.178 0.000 0.810 126 A HN 1.028 nan 8.150 nan 0.000 0.445 127 A N -0.312 122.511 122.820 0.005 0.000 1.972 127 A HA 0.228 4.547 4.320 -0.002 0.000 0.219 127 A C 2.223 179.792 177.584 -0.025 0.000 1.169 127 A CA 1.727 53.773 52.037 0.015 0.000 0.635 127 A CB -0.639 18.382 19.000 0.034 0.000 0.810 127 A HN 1.051 nan 8.150 nan 0.000 0.446 128 A N -1.853 120.927 122.820 -0.068 0.000 2.251 128 A HA 0.428 4.747 4.320 -0.002 0.000 0.209 128 A C 1.695 179.154 177.584 -0.209 0.000 1.187 128 A CA 1.092 53.071 52.037 -0.096 0.000 0.823 128 A CB -0.865 18.094 19.000 -0.068 0.000 0.846 128 A HN 1.849 nan 8.150 nan 0.000 0.486 129 G N -0.465 108.097 108.800 -0.396 0.000 2.147 129 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 129 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 129 G C 0.282 174.579 174.900 -1.005 0.000 1.005 129 G CA 0.249 44.831 45.100 -0.862 0.000 0.713 129 G HN 0.538 nan 8.290 nan 0.000 0.515 130 R N -0.091 120.031 120.500 -0.631 0.000 3.171 130 R HA 0.445 4.784 4.340 -0.002 0.000 0.241 130 R C 1.010 177.160 176.300 -0.251 0.000 1.421 130 R CA -0.565 55.328 56.100 -0.345 0.000 1.444 130 R CB -0.327 29.887 30.300 -0.143 0.000 1.247 130 R HN 0.378 nan 8.270 nan 0.000 0.636 131 F N 0.239 120.205 119.950 0.028 0.000 2.259 131 F HA -0.109 4.417 4.527 -0.002 0.000 0.298 131 F C 2.158 177.970 175.800 0.020 0.000 1.088 131 F CA 0.446 58.460 58.000 0.024 0.000 1.358 131 F CB 0.244 39.255 39.000 0.018 0.000 1.040 131 F HN 0.287 nan 8.300 nan 0.000 0.505 132 E N 0.864 121.160 120.200 0.160 0.000 2.051 132 E HA -0.248 4.101 4.350 -0.002 0.000 0.192 132 E C 2.179 178.807 176.600 0.046 0.000 0.991 132 E CA 1.695 58.148 56.400 0.087 0.000 0.799 132 E CB -0.622 29.110 29.700 0.053 0.000 0.748 132 E HN 0.646 nan 8.360 nan 0.000 0.449 133 Q N 0.175 119.996 119.800 0.035 0.000 2.245 133 Q HA 0.119 4.458 4.340 -0.002 0.000 0.201 133 Q C 2.066 178.129 176.000 0.105 0.000 0.955 133 Q CA 1.103 56.912 55.803 0.010 0.000 0.870 133 Q CB -0.145 28.606 28.738 0.022 0.000 0.945 133 Q HN 0.109 nan 8.270 nan 0.000 0.461 134 A N 1.422 124.328 122.820 0.143 0.000 1.883 134 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 134 A C 2.321 179.984 177.584 0.132 0.000 1.186 134 A CA 1.838 53.977 52.037 0.170 0.000 0.624 134 A CB -1.062 18.036 19.000 0.164 0.000 0.822 134 A HN 0.467 nan 8.150 nan 0.000 0.444 135 S N -0.753 115.008 115.700 0.101 0.000 2.382 135 S HA -0.175 4.294 4.470 -0.002 0.000 0.228 135 S C 2.180 176.797 174.600 0.028 0.000 1.027 135 S CA 1.410 59.648 58.200 0.064 0.000 0.991 135 S CB -0.346 62.889 63.200 0.059 0.000 0.823 135 S HN 0.617 nan 8.310 nan 0.000 0.469 136 R N -0.300 120.189 120.500 -0.017 0.000 2.075 136 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 136 R C 2.366 178.606 176.300 -0.099 0.000 1.126 136 R CA 1.523 57.570 56.100 -0.089 0.000 0.963 136 R CB -0.639 29.558 30.300 -0.172 0.000 0.858 136 R HN 0.546 nan 8.270 nan 0.000 0.435 137 H N 0.848 119.922 119.070 0.007 0.000 2.353 137 H HA -0.067 4.487 4.556 -0.002 0.000 0.300 137 H C 2.290 177.605 175.328 -0.021 0.000 1.090 137 H CA 1.286 57.330 56.048 -0.008 0.000 1.327 137 H CB -0.164 29.589 29.762 -0.015 0.000 1.383 137 H HN 0.139 nan 8.280 nan 0.000 0.508 138 L N 0.089 121.373 121.223 0.101 0.000 2.083 138 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 138 L C 2.652 179.546 176.870 0.039 0.000 1.083 138 L CA 0.844 55.704 54.840 0.034 0.000 0.752 138 L CB -0.257 41.817 42.059 0.024 0.000 0.899 138 L HN 0.112 nan 8.230 nan 0.000 0.433 139 S N -0.275 115.450 115.700 0.042 0.000 2.368 139 S HA -0.179 4.290 4.470 -0.002 0.000 0.225 139 S C 2.189 176.828 174.600 0.064 0.000 1.030 139 S CA 1.205 59.432 58.200 0.046 0.000 0.999 139 S CB -0.288 62.929 63.200 0.029 0.000 0.844 139 S HN 0.514 nan 8.310 nan 0.000 0.459 140 A N 1.584 124.439 122.820 0.059 0.000 1.902 140 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 140 A C 2.353 180.007 177.584 0.117 0.000 1.181 140 A CA 1.727 53.810 52.037 0.076 0.000 0.623 140 A CB -1.106 17.934 19.000 0.067 0.000 0.818 140 A HN 0.511 nan 8.150 nan 0.000 0.443 141 A N -0.179 122.706 122.820 0.108 0.000 1.883 141 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 141 A C 2.144 179.984 177.584 0.427 0.000 1.186 141 A CA 1.611 53.747 52.037 0.165 0.000 0.624 141 A CB -0.672 18.262 19.000 -0.110 0.000 0.822 141 A HN 0.474 nan 8.150 nan 0.000 0.444 142 L N -1.181 120.215 121.223 0.287 0.000 2.201 142 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 142 L C 2.658 179.695 176.870 0.278 0.000 1.105 142 L CA 0.868 55.868 54.840 0.267 0.000 0.775 142 L CB -0.368 41.711 42.059 0.033 0.000 0.913 142 L HN 0.329 nan 8.230 nan 0.000 0.440 143 R N -0.200 120.422 120.500 0.204 0.000 2.237 143 R HA -0.107 4.232 4.340 -0.002 0.000 0.219 143 R C 1.791 178.191 176.300 0.167 0.000 1.080 143 R CA 0.531 56.727 56.100 0.160 0.000 0.995 143 R CB -0.061 30.302 30.300 0.105 0.000 0.875 143 R HN 0.335 nan 8.270 nan 0.000 0.462 144 E N -0.425 119.901 120.200 0.209 0.000 2.347 144 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 144 E C -0.243 176.355 176.600 -0.003 0.000 1.008 144 E CA 0.552 57.011 56.400 0.099 0.000 0.852 144 E CB 0.006 29.767 29.700 0.102 0.000 0.783 144 E HN 0.218 nan 8.360 nan 0.000 0.505 145 W N 1.109 122.407 121.300 -0.004 0.000 2.345 145 W HA 0.176 4.835 4.660 -0.002 0.000 0.308 145 W C 1.616 178.129 176.519 -0.011 0.000 1.273 145 W CA -0.223 57.098 57.345 -0.041 0.000 1.243 145 W CB 0.574 29.993 29.460 -0.068 0.000 1.260 145 W HN -0.114 nan 8.180 nan 0.000 0.509 146 R N 1.795 122.381 120.500 0.143 0.000 2.250 146 R HA 0.398 4.737 4.340 -0.002 0.000 0.194 146 R C 0.895 177.266 176.300 0.118 0.000 0.927 146 R CA 0.445 56.604 56.100 0.099 0.000 1.052 146 R CB 0.616 30.934 30.300 0.030 0.000 1.055 146 R HN 0.652 nan 8.270 nan 0.000 0.537 147 G N 0.204 109.101 108.800 0.161 0.000 2.341 147 G HA2 0.186 4.145 3.960 -0.002 0.000 0.299 147 G HA3 0.186 4.145 3.960 -0.002 0.000 0.299 147 G C -2.994 172.023 174.900 0.195 0.000 1.274 147 G CA -1.053 44.135 45.100 0.147 0.000 0.853 147 G HN -0.259 nan 8.290 nan 0.000 0.493 148 P HA 0.310 nan 4.420 nan 0.000 0.265 148 P C 0.329 177.688 177.300 0.098 0.000 1.193 148 P CA -0.283 62.898 63.100 0.134 0.000 0.765 148 P CB 0.826 32.568 31.700 0.069 0.000 0.823 149 V N 6.029 126.011 119.914 0.113 0.000 2.539 149 V HA -0.130 3.989 4.120 -0.002 0.000 0.300 149 V C 1.334 177.438 176.094 0.017 0.000 1.019 149 V CA 0.530 62.843 62.300 0.022 0.000 1.160 149 V CB -1.262 30.570 31.823 0.015 0.000 0.901 149 V HN 0.551 nan 8.190 nan 0.000 0.481 150 L N 3.198 124.417 121.223 -0.006 0.000 3.739 150 L HA -0.250 4.089 4.340 -0.002 0.000 0.442 150 L C 1.299 178.152 176.870 -0.028 0.000 1.241 150 L CA 0.544 55.367 54.840 -0.029 0.000 0.819 150 L CB -1.241 40.783 42.059 -0.059 0.000 1.679 150 L HN 0.767 nan 8.230 nan 0.000 0.889 151 D N 1.355 121.750 120.400 -0.007 0.000 2.182 151 D HA -0.186 4.453 4.640 -0.002 0.000 0.201 151 D C 1.721 178.023 176.300 0.003 0.000 0.986 151 D CA 1.750 55.752 54.000 0.003 0.000 0.847 151 D CB 0.173 40.981 40.800 0.014 0.000 0.942 151 D HN 0.728 nan 8.370 nan 0.000 0.467 152 D N -0.438 119.962 120.400 -0.001 0.000 2.363 152 D HA -0.116 4.523 4.640 -0.002 0.000 0.226 152 D C 1.166 177.486 176.300 0.033 0.000 1.020 152 D CA 0.347 54.353 54.000 0.009 0.000 0.892 152 D CB -0.130 40.669 40.800 -0.002 0.000 0.900 152 D HN 0.354 nan 8.370 nan 0.000 0.531 153 L N 0.460 121.696 121.223 0.022 0.000 3.267 153 L HA 0.286 4.625 4.340 -0.002 0.000 0.289 153 L C 1.965 178.899 176.870 0.107 0.000 1.260 153 L CA -0.468 54.430 54.840 0.097 0.000 1.034 153 L CB 0.408 42.396 42.059 -0.118 0.000 1.413 153 L HN -0.110 nan 8.230 nan 0.000 0.594 154 R N -0.130 120.393 120.500 0.038 0.000 2.193 154 R HA -0.141 4.198 4.340 -0.002 0.000 0.229 154 R C 0.987 177.282 176.300 -0.009 0.000 1.110 154 R CA 1.515 57.612 56.100 -0.005 0.000 0.988 154 R CB -0.505 29.791 30.300 -0.008 0.000 0.871 154 R HN 0.405 nan 8.270 nan 0.000 0.458 155 D N 0.614 121.014 120.400 -0.001 0.000 2.363 155 D HA -0.100 4.538 4.640 -0.002 0.000 0.220 155 D C -0.064 176.113 176.300 -0.205 0.000 0.994 155 D CA 0.170 54.103 54.000 -0.111 0.000 0.890 155 D CB -0.187 40.507 40.800 -0.176 0.000 0.906 155 D HN 0.161 nan 8.370 nan 0.000 0.530 156 F N 1.690 121.562 119.950 -0.130 0.000 2.411 156 F HA 0.153 4.679 4.527 -0.002 0.000 0.350 156 F C 1.847 177.545 175.800 -0.169 0.000 1.114 156 F CA -0.770 57.156 58.000 -0.123 0.000 1.135 156 F CB 1.593 40.500 39.000 -0.156 0.000 1.120 156 F HN -0.260 nan 8.300 nan 0.000 0.495 157 Q N 3.950 123.808 119.800 0.097 0.000 2.112 157 Q HA -0.247 4.092 4.340 -0.002 0.000 0.206 157 Q C 2.187 178.216 176.000 0.049 0.000 0.987 157 Q CA 2.212 58.044 55.803 0.049 0.000 0.858 157 Q CB -0.430 28.333 28.738 0.041 0.000 0.905 157 Q HN 0.790 nan 8.270 nan 0.000 0.420 158 F N -0.832 119.145 119.950 0.045 0.000 2.250 158 F HA -0.102 4.424 4.527 -0.002 0.000 0.301 158 F C 1.900 177.724 175.800 0.040 0.000 1.077 158 F CA 0.885 58.891 58.000 0.010 0.000 1.348 158 F CB -0.831 38.141 39.000 -0.046 0.000 1.040 158 F HN -0.135 nan 8.300 nan 0.000 0.509 159 V N 1.268 120.752 119.914 -0.717 0.000 2.427 159 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 159 V C 2.359 178.404 176.094 -0.081 0.000 1.051 159 V CA 2.177 64.203 62.300 -0.457 0.000 1.048 159 V CB -0.813 30.715 31.823 -0.492 0.000 0.666 159 V HN 0.414 nan 8.190 nan 0.000 0.456 160 E N 0.648 120.812 120.200 -0.061 0.000 2.023 160 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 160 E C -0.217 176.405 176.600 0.037 0.000 1.003 160 E CA 1.871 58.268 56.400 -0.004 0.000 0.809 160 E CB -1.277 28.419 29.700 -0.007 0.000 0.755 160 E HN 0.554 nan 8.360 nan 0.000 0.449 161 P HA -0.159 nan 4.420 nan 0.000 0.219 161 P C 1.272 178.642 177.300 0.118 0.000 1.150 161 P CA 1.039 64.187 63.100 0.079 0.000 0.814 161 P CB -0.072 31.682 31.700 0.089 0.000 0.787 162 F N 1.617 121.570 119.950 0.005 0.000 2.113 162 F HA -0.051 4.474 4.527 -0.002 0.000 0.297 162 F C 2.406 178.208 175.800 0.003 0.000 1.103 162 F CA 1.551 59.556 58.000 0.009 0.000 1.248 162 F CB -0.942 38.070 39.000 0.021 0.000 0.999 162 F HN -0.091 nan 8.300 nan 0.000 0.475 163 A N -0.476 122.356 122.820 0.020 0.000 1.877 163 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 163 A C 2.205 179.762 177.584 -0.045 0.000 1.186 163 A CA 2.411 54.424 52.037 -0.039 0.000 0.620 163 A CB -1.490 17.527 19.000 0.028 0.000 0.822 163 A HN 0.431 nan 8.150 nan 0.000 0.443 164 T N 0.402 114.945 114.554 -0.018 0.000 2.720 164 T HA -0.096 4.253 4.350 -0.002 0.000 0.268 164 T C 2.198 176.874 174.700 -0.040 0.000 1.037 164 T CA 1.816 63.908 62.100 -0.012 0.000 1.144 164 T CB -0.511 68.359 68.868 0.004 0.000 0.864 164 T HN 0.625 nan 8.240 nan 0.000 0.444 165 A N 1.240 124.017 122.820 -0.072 0.000 1.877 165 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 165 A C 2.318 179.827 177.584 -0.125 0.000 1.186 165 A CA 1.191 53.172 52.037 -0.094 0.000 0.620 165 A CB -0.830 18.110 19.000 -0.100 0.000 0.822 165 A HN 0.485 nan 8.150 nan 0.000 0.443 166 L N -0.386 120.711 121.223 -0.209 0.000 2.141 166 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 166 L C 2.438 179.323 176.870 0.024 0.000 1.094 166 L CA 0.815 55.580 54.840 -0.125 0.000 0.763 166 L CB -0.556 41.362 42.059 -0.234 0.000 0.908 166 L HN 0.246 nan 8.230 nan 0.000 0.437 167 V N -0.410 119.496 119.914 -0.014 0.000 2.427 167 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 167 V C 2.503 178.517 176.094 -0.133 0.000 1.051 167 V CA 1.405 63.640 62.300 -0.109 0.000 1.048 167 V CB -0.461 31.333 31.823 -0.049 0.000 0.666 167 V HN 0.428 nan 8.190 nan 0.000 0.456 168 E N 0.278 120.434 120.200 -0.074 0.000 2.070 168 E HA -0.262 4.087 4.350 -0.002 0.000 0.197 168 E C 1.957 178.536 176.600 -0.034 0.000 1.004 168 E CA 1.747 58.114 56.400 -0.055 0.000 0.805 168 E CB -0.398 29.285 29.700 -0.028 0.000 0.744 168 E HN 0.616 nan 8.360 nan 0.000 0.451 169 D N 0.384 120.791 120.400 0.012 0.000 2.149 169 D HA -0.098 4.541 4.640 -0.002 0.000 0.201 169 D C 1.892 178.285 176.300 0.156 0.000 0.972 169 D CA 0.767 54.847 54.000 0.133 0.000 0.835 169 D CB -0.184 40.785 40.800 0.281 0.000 0.966 169 D HN 0.131 nan 8.370 nan 0.000 0.476 170 K N 0.768 121.121 120.400 -0.078 0.000 2.032 170 K HA -0.127 4.192 4.320 -0.002 0.000 0.209 170 K C 2.011 178.467 176.600 -0.241 0.000 1.048 170 K CA 0.913 56.981 56.287 -0.365 0.000 0.927 170 K CB -0.060 31.869 32.500 -0.951 0.000 0.712 170 K HN -0.085 nan 8.250 nan 0.000 0.441 171 V N 1.771 121.564 119.914 -0.202 0.000 2.287 171 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 171 V C 2.329 178.390 176.094 -0.055 0.000 1.053 171 V CA 1.758 63.961 62.300 -0.161 0.000 1.027 171 V CB -0.390 31.270 31.823 -0.273 0.000 0.646 171 V HN 0.330 nan 8.190 nan 0.000 0.447 172 L N -0.053 121.151 121.223 -0.032 0.000 2.079 172 L HA -0.198 4.140 4.340 -0.002 0.000 0.210 172 L C 2.664 179.534 176.870 -0.000 0.000 1.081 172 L CA 1.640 56.479 54.840 -0.002 0.000 0.752 172 L CB -0.758 41.310 42.059 0.014 0.000 0.896 172 L HN 0.372 nan 8.230 nan 0.000 0.433 173 A N -1.090 121.731 122.820 0.002 0.000 1.873 173 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 173 A C 2.155 179.703 177.584 -0.061 0.000 1.186 173 A CA 1.237 53.254 52.037 -0.033 0.000 0.616 173 A CB -0.736 18.287 19.000 0.038 0.000 0.823 173 A HN 0.384 nan 8.150 nan 0.000 0.442 174 H N 0.096 119.140 119.070 -0.043 0.000 2.319 174 H HA -0.114 4.440 4.556 -0.002 0.000 0.297 174 H C 2.345 177.636 175.328 -0.062 0.000 1.097 174 H CA 2.078 58.083 56.048 -0.071 0.000 1.285 174 H CB -0.786 28.900 29.762 -0.127 0.000 1.368 174 H HN 0.472 nan 8.280 nan 0.000 0.495 175 T N 0.739 115.332 114.554 0.065 0.000 2.737 175 T HA -0.068 4.281 4.350 -0.002 0.000 0.265 175 T C 2.321 177.029 174.700 0.013 0.000 1.038 175 T CA 1.319 63.431 62.100 0.019 0.000 1.144 175 T CB -0.460 68.412 68.868 0.007 0.000 0.866 175 T HN 0.450 nan 8.240 nan 0.000 0.434 176 A N 1.586 124.413 122.820 0.012 0.000 1.972 176 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 176 A C 2.171 179.767 177.584 0.021 0.000 1.169 176 A CA 2.044 54.090 52.037 0.013 0.000 0.635 176 A CB -0.503 18.500 19.000 0.004 0.000 0.810 176 A HN 0.433 nan 8.150 nan 0.000 0.446 177 K N 0.366 120.778 120.400 0.021 0.000 2.057 177 K HA 0.011 4.330 4.320 -0.002 0.000 0.207 177 K C 1.968 178.579 176.600 0.017 0.000 1.049 177 K CA 1.736 58.040 56.287 0.028 0.000 0.931 177 K CB -0.559 31.962 32.500 0.035 0.000 0.714 177 K HN 0.281 nan 8.250 nan 0.000 0.440 178 A N 0.880 123.705 122.820 0.008 0.000 1.902 178 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 178 A C 2.040 179.605 177.584 -0.032 0.000 1.181 178 A CA 1.826 53.852 52.037 -0.018 0.000 0.623 178 A CB -0.621 18.360 19.000 -0.032 0.000 0.818 178 A HN 0.531 nan 8.150 nan 0.000 0.443 179 E N -0.356 119.827 120.200 -0.028 0.000 2.085 179 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 179 E C 2.348 178.890 176.600 -0.096 0.000 0.994 179 E CA 1.061 57.428 56.400 -0.055 0.000 0.801 179 E CB -0.290 29.392 29.700 -0.029 0.000 0.743 179 E HN 0.626 nan 8.360 nan 0.000 0.453 180 A N 1.466 124.268 122.820 -0.030 0.000 1.877 180 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 180 A C 2.018 179.585 177.584 -0.028 0.000 1.186 180 A CA 1.284 53.326 52.037 0.008 0.000 0.620 180 A CB -0.310 18.750 19.000 0.100 0.000 0.822 180 A HN 0.093 nan 8.150 nan 0.000 0.443 181 E N -0.085 120.103 120.200 -0.020 0.000 2.077 181 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 181 E C 2.018 178.587 176.600 -0.051 0.000 0.989 181 E CA 1.128 57.515 56.400 -0.021 0.000 0.800 181 E CB -0.393 29.298 29.700 -0.015 0.000 0.746 181 E HN 0.729 nan 8.360 nan 0.000 0.452 182 I N 1.168 121.694 120.570 -0.073 0.000 2.226 182 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 182 I C 2.500 178.538 176.117 -0.130 0.000 1.100 182 I CA 1.130 62.379 61.300 -0.084 0.000 1.374 182 I CB -0.351 37.604 38.000 -0.075 0.000 1.057 182 I HN -0.007 nan 8.210 nan 0.000 0.413 183 A N -0.474 122.205 122.820 -0.235 0.000 1.972 183 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 183 A C 2.210 179.664 177.584 -0.216 0.000 1.169 183 A CA 1.601 53.395 52.037 -0.405 0.000 0.635 183 A CB -1.061 17.318 19.000 -1.034 0.000 0.810 183 A HN 0.580 nan 8.150 nan 0.000 0.446 184 C N -1.225 118.018 119.300 -0.094 0.000 2.576 184 C HA 0.437 4.896 4.460 -0.002 0.000 0.267 184 C C 1.911 176.898 174.990 -0.004 0.000 1.364 184 C CA 0.327 59.349 59.018 0.006 0.000 1.723 184 C CB -1.206 26.560 27.740 0.043 0.000 1.778 184 C HN 1.070 nan 8.230 nan 0.000 0.572 185 G N 0.917 109.699 108.800 -0.031 0.000 2.131 185 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.223 185 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.223 185 G C 0.346 175.234 174.900 -0.020 0.000 0.990 185 G CA -0.213 44.873 45.100 -0.023 0.000 0.671 185 G HN 0.594 nan 8.290 nan 0.000 0.521 186 R N -0.036 120.450 120.500 -0.023 0.000 2.935 186 R HA 0.569 4.907 4.340 -0.002 0.000 0.354 186 R C 2.168 178.452 176.300 -0.027 0.000 1.206 186 R CA 0.398 56.486 56.100 -0.019 0.000 1.082 186 R CB 0.174 30.467 30.300 -0.013 0.000 1.431 186 R HN 0.374 nan 8.270 nan 0.000 0.582 187 A N 1.050 123.852 122.820 -0.030 0.000 1.892 187 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 187 A C 2.185 179.748 177.584 -0.035 0.000 1.188 187 A CA 2.383 54.400 52.037 -0.034 0.000 0.631 187 A CB -0.487 18.499 19.000 -0.023 0.000 0.822 187 A HN 0.487 nan 8.150 nan 0.000 0.447 188 S N -0.097 115.591 115.700 -0.019 0.000 2.419 188 S HA 0.044 4.513 4.470 -0.002 0.000 0.235 188 S C 1.875 176.464 174.600 -0.018 0.000 1.019 188 S CA 1.385 59.580 58.200 -0.009 0.000 0.982 188 S CB -0.548 62.652 63.200 0.001 0.000 0.789 188 S HN 1.016 nan 8.310 nan 0.000 0.490 189 A N 1.107 123.914 122.820 -0.023 0.000 2.123 189 A HA 0.334 4.653 4.320 -0.002 0.000 0.214 189 A C 2.171 179.734 177.584 -0.035 0.000 1.152 189 A CA 0.810 52.834 52.037 -0.023 0.000 0.728 189 A CB -0.530 18.461 19.000 -0.015 0.000 0.814 189 A HN 1.027 nan 8.150 nan 0.000 0.464 190 V N -3.203 116.680 119.914 -0.051 0.000 3.650 190 V HA 0.146 4.265 4.120 -0.002 0.000 0.271 190 V C 1.849 177.879 176.094 -0.107 0.000 1.281 190 V CA 0.489 62.748 62.300 -0.068 0.000 1.120 190 V CB -0.771 31.013 31.823 -0.066 0.000 0.856 190 V HN 0.406 nan 8.190 nan 0.000 0.443 191 I N 1.790 122.290 120.570 -0.117 0.000 2.127 191 I HA -0.210 3.959 4.170 -0.002 0.000 0.241 191 I C 2.975 179.006 176.117 -0.142 0.000 1.075 191 I CA 1.958 63.150 61.300 -0.181 0.000 1.334 191 I CB -0.582 37.332 38.000 -0.143 0.000 1.040 191 I HN 0.385 nan 8.210 nan 0.000 0.405 192 A N 0.254 123.025 122.820 -0.082 0.000 1.908 192 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 192 A C 2.329 179.857 177.584 -0.093 0.000 1.181 192 A CA 2.300 54.297 52.037 -0.067 0.000 0.627 192 A CB -0.846 18.127 19.000 -0.044 0.000 0.818 192 A HN 0.399 nan 8.150 nan 0.000 0.445 193 E N -0.673 119.469 120.200 -0.098 0.000 2.106 193 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 193 E C 1.978 178.478 176.600 -0.166 0.000 0.984 193 E CA 1.227 57.558 56.400 -0.114 0.000 0.806 193 E CB -0.458 29.191 29.700 -0.085 0.000 0.750 193 E HN 0.454 nan 8.360 nan 0.000 0.458 194 L N 1.200 122.314 121.223 -0.182 0.000 2.093 194 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 194 L C 2.450 179.150 176.870 -0.282 0.000 1.085 194 L CA 1.960 56.655 54.840 -0.242 0.000 0.755 194 L CB -1.042 40.865 42.059 -0.254 0.000 0.904 194 L HN 0.364 nan 8.230 nan 0.000 0.435 195 E N -0.757 119.310 120.200 -0.222 0.000 2.058 195 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 195 E C 2.230 178.740 176.600 -0.150 0.000 0.997 195 E CA 1.330 57.626 56.400 -0.174 0.000 0.801 195 E CB -0.203 29.450 29.700 -0.078 0.000 0.746 195 E HN 0.508 nan 8.360 nan 0.000 0.450 196 A N 1.012 123.751 122.820 -0.134 0.000 1.902 196 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 196 A C 2.190 179.714 177.584 -0.101 0.000 1.181 196 A CA 1.094 53.068 52.037 -0.105 0.000 0.623 196 A CB -0.605 18.328 19.000 -0.112 0.000 0.818 196 A HN 0.135 nan 8.150 nan 0.000 0.443 197 L N -0.044 121.072 121.223 -0.179 0.000 2.093 197 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 197 L C 2.817 179.577 176.870 -0.182 0.000 1.085 197 L CA 1.689 56.422 54.840 -0.178 0.000 0.755 197 L CB -0.683 41.216 42.059 -0.267 0.000 0.904 197 L HN 0.630 nan 8.230 nan 0.000 0.435 198 T N -3.530 110.825 114.554 -0.332 0.000 3.072 198 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 198 T C 1.506 176.073 174.700 -0.222 0.000 1.127 198 T CA 0.530 62.312 62.100 -0.531 0.000 1.107 198 T CB -0.396 67.660 68.868 -1.353 0.000 0.910 198 T HN 0.253 nan 8.240 nan 0.000 0.513 199 F N 1.858 121.662 119.950 -0.243 0.000 2.219 199 F HA 0.266 4.792 4.527 -0.002 0.000 0.294 199 F C 2.329 177.997 175.800 -0.220 0.000 1.086 199 F CA 0.874 58.775 58.000 -0.166 0.000 1.330 199 F CB 0.015 38.934 39.000 -0.134 0.000 1.047 199 F HN 0.164 nan 8.300 nan 0.000 0.495 200 E N -1.049 119.022 120.200 -0.214 0.000 2.152 200 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 200 E C 0.069 176.227 176.600 -0.737 0.000 0.983 200 E CA 0.871 56.976 56.400 -0.492 0.000 0.818 200 E CB -0.071 29.321 29.700 -0.513 0.000 0.758 200 E HN 0.412 nan 8.360 nan 0.000 0.467 201 H N -0.182 118.744 119.070 -0.240 0.000 2.336 201 H HA 0.163 4.718 4.556 -0.002 0.000 0.230 201 H C -1.998 173.213 175.328 -0.196 0.000 1.426 201 H CA -1.649 54.270 56.048 -0.215 0.000 1.359 201 H CB 1.231 30.899 29.762 -0.156 0.000 1.555 201 H HN 0.250 nan 8.280 nan 0.000 0.512 202 P HA -0.135 nan 4.420 nan 0.000 0.222 202 P C 0.626 178.031 177.300 0.176 0.000 1.147 202 P CA 1.165 64.209 63.100 -0.094 0.000 0.790 202 P CB 0.072 31.502 31.700 -0.450 0.000 0.780 203 Y N -0.894 119.528 120.300 0.203 0.000 2.457 203 Y HA 0.205 4.754 4.550 -0.001 0.000 0.263 203 Y C 1.114 177.114 175.900 0.166 0.000 1.164 203 Y CA -0.841 57.347 58.100 0.146 0.000 1.274 203 Y CB 0.179 38.675 38.460 0.059 0.000 1.097 203 Y HN -0.301 nan 8.280 nan 0.000 0.523 204 R N 2.037 122.725 120.500 0.313 0.000 2.308 204 R HA 0.068 4.407 4.340 -0.002 0.000 0.325 204 R C 0.402 176.883 176.300 0.301 0.000 1.161 204 R CA 0.028 56.257 56.100 0.215 0.000 1.022 204 R CB 0.270 30.620 30.300 0.084 0.000 1.091 204 R HN 0.581 nan 8.270 nan 0.000 0.497 205 E N 2.396 122.747 120.200 0.252 0.000 2.110 205 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 205 E C -0.892 175.842 176.600 0.225 0.000 0.988 205 E CA 1.078 57.633 56.400 0.258 0.000 0.804 205 E CB -0.319 29.469 29.700 0.146 0.000 0.745 205 E HN 0.364 nan 8.360 nan 0.000 0.458 206 P HA -0.160 nan 4.420 nan 0.000 0.218 206 P C 1.266 178.611 177.300 0.074 0.000 1.148 206 P CA 1.043 64.199 63.100 0.093 0.000 0.822 206 P CB 0.031 31.764 31.700 0.055 0.000 0.784 207 L N -2.730 118.522 121.223 0.049 0.000 2.017 207 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 207 L C 2.390 179.221 176.870 -0.065 0.000 1.073 207 L CA 1.591 56.396 54.840 -0.058 0.000 0.745 207 L CB -0.901 41.063 42.059 -0.159 0.000 0.894 207 L HN 0.033 nan 8.230 nan 0.000 0.432 208 W N -0.004 121.306 121.300 0.017 0.000 2.363 208 W HA -0.187 4.472 4.660 -0.002 0.000 0.296 208 W C 2.698 179.245 176.519 0.046 0.000 1.212 208 W CA 1.448 58.814 57.345 0.036 0.000 1.260 208 W CB -0.820 28.671 29.460 0.053 0.000 1.131 208 W HN 0.031 nan 8.180 nan 0.000 0.530 209 T N 0.092 114.806 114.554 0.267 0.000 2.720 209 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 209 T C 1.745 176.504 174.700 0.099 0.000 1.037 209 T CA 1.552 63.752 62.100 0.168 0.000 1.144 209 T CB -0.315 68.626 68.868 0.121 0.000 0.864 209 T HN 0.073 nan 8.240 nan 0.000 0.444 210 Q N 0.326 120.155 119.800 0.049 0.000 2.123 210 Q HA 0.072 4.411 4.340 -0.002 0.000 0.199 210 Q C 2.403 178.374 176.000 -0.049 0.000 0.966 210 Q CA 0.766 56.565 55.803 -0.007 0.000 0.845 210 Q CB -0.806 27.912 28.738 -0.033 0.000 0.907 210 Q HN 0.393 nan 8.270 nan 0.000 0.439 211 L N 0.645 121.819 121.223 -0.082 0.000 2.017 211 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 211 L C 2.090 178.869 176.870 -0.151 0.000 1.073 211 L CA 1.489 56.200 54.840 -0.214 0.000 0.745 211 L CB -0.604 41.301 42.059 -0.256 0.000 0.894 211 L HN 0.110 nan 8.230 nan 0.000 0.432 212 I N -1.048 119.594 120.570 0.119 0.000 2.226 212 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 212 I C 2.214 178.453 176.117 0.202 0.000 1.100 212 I CA 1.653 63.110 61.300 0.263 0.000 1.374 212 I CB -0.740 37.429 38.000 0.282 0.000 1.057 212 I HN 0.280 nan 8.210 nan 0.000 0.413 213 T N 0.802 115.428 114.554 0.120 0.000 2.684 213 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 213 T C 2.086 176.858 174.700 0.120 0.000 1.036 213 T CA 1.573 63.747 62.100 0.123 0.000 1.148 213 T CB -0.395 68.511 68.868 0.064 0.000 0.863 213 T HN 0.490 nan 8.240 nan 0.000 0.436 214 A N 0.357 123.187 122.820 0.017 0.000 1.877 214 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 214 A C 2.063 179.670 177.584 0.039 0.000 1.186 214 A CA 1.437 53.453 52.037 -0.035 0.000 0.620 214 A CB -1.171 17.737 19.000 -0.153 0.000 0.822 214 A HN 0.649 nan 8.150 nan 0.000 0.443 215 Y N -2.325 118.028 120.300 0.088 0.000 2.097 215 Y HA -0.327 4.222 4.550 -0.002 0.000 0.282 215 Y C 2.451 178.423 175.900 0.119 0.000 1.152 215 Y CA 1.842 59.999 58.100 0.095 0.000 1.136 215 Y CB -0.474 38.058 38.460 0.119 0.000 0.975 215 Y HN 0.502 nan 8.280 nan 0.000 0.498 216 Y N 0.394 120.811 120.300 0.195 0.000 2.224 216 Y HA -0.217 4.332 4.550 -0.002 0.000 0.289 216 Y C 1.833 177.773 175.900 0.067 0.000 1.146 216 Y CA 1.333 59.497 58.100 0.108 0.000 1.182 216 Y CB -0.224 38.285 38.460 0.082 0.000 0.983 216 Y HN 0.022 nan 8.280 nan 0.000 0.524 217 L N -0.640 120.597 121.223 0.023 0.000 2.599 217 L HA -0.000 4.338 4.340 -0.002 0.000 0.230 217 L C 1.229 178.065 176.870 -0.058 0.000 1.141 217 L CA 0.374 55.167 54.840 -0.079 0.000 0.877 217 L CB -0.140 41.914 42.059 -0.008 0.000 1.009 217 L HN 0.056 nan 8.230 nan 0.000 0.447 218 S N -0.702 114.995 115.700 -0.006 0.000 2.583 218 S HA 0.033 4.502 4.470 -0.002 0.000 0.239 218 S C 0.307 174.904 174.600 -0.004 0.000 0.966 218 S CA -0.256 57.950 58.200 0.009 0.000 0.973 218 S CB -0.142 63.093 63.200 0.059 0.000 0.794 218 S HN 0.346 nan 8.310 nan 0.000 0.463 219 D N 2.035 122.396 120.400 -0.064 0.000 2.837 219 D HA -0.170 4.469 4.640 -0.002 0.000 0.230 219 D C -0.148 176.143 176.300 -0.015 0.000 1.152 219 D CA 0.670 54.626 54.000 -0.074 0.000 0.736 219 D CB -0.798 39.967 40.800 -0.057 0.000 1.084 219 D HN 0.437 nan 8.370 nan 0.000 0.429 220 R N 0.535 121.056 120.500 0.035 0.000 2.868 220 R HA 0.185 4.524 4.340 -0.002 0.000 0.289 220 R C 1.465 177.822 176.300 0.095 0.000 1.443 220 R CA -0.333 55.800 56.100 0.055 0.000 1.651 220 R CB 0.661 31.007 30.300 0.077 0.000 1.242 220 R HN 0.186 nan 8.270 nan 0.000 0.621 221 Q N 0.436 120.304 119.800 0.113 0.000 2.124 221 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 221 Q C 1.684 177.745 176.000 0.102 0.000 0.977 221 Q CA 1.842 57.769 55.803 0.207 0.000 0.850 221 Q CB 0.212 29.077 28.738 0.211 0.000 0.901 221 Q HN 0.412 nan 8.270 nan 0.000 0.429 222 S N 0.523 116.244 115.700 0.034 0.000 2.359 222 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 222 S C 1.336 175.899 174.600 -0.061 0.000 1.035 222 S CA 1.729 59.925 58.200 -0.007 0.000 1.018 222 S CB -0.256 62.933 63.200 -0.020 0.000 0.876 222 S HN 0.429 nan 8.310 nan 0.000 0.448 223 D N 1.290 121.591 120.400 -0.166 0.000 2.144 223 D HA 0.011 4.649 4.640 -0.002 0.000 0.199 223 D C 2.180 178.276 176.300 -0.340 0.000 0.984 223 D CA 1.226 54.965 54.000 -0.436 0.000 0.834 223 D CB -0.648 39.611 40.800 -0.902 0.000 0.955 223 D HN 0.489 nan 8.370 nan 0.000 0.465 224 A N 0.678 123.479 122.820 -0.031 0.000 1.877 224 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 224 A C 2.379 180.067 177.584 0.173 0.000 1.186 224 A CA 0.904 53.081 52.037 0.234 0.000 0.620 224 A CB -0.802 18.371 19.000 0.288 0.000 0.822 224 A HN 0.199 nan 8.150 nan 0.000 0.443 225 L N -0.667 120.613 121.223 0.096 0.000 2.046 225 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 225 L C 2.833 179.773 176.870 0.115 0.000 1.077 225 L CA 1.066 55.961 54.840 0.091 0.000 0.747 225 L CB -0.837 41.249 42.059 0.046 0.000 0.896 225 L HN 0.500 nan 8.230 nan 0.000 0.432 226 G N -0.385 108.452 108.800 0.061 0.000 2.418 226 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 226 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 226 G C 1.766 176.722 174.900 0.094 0.000 1.158 226 G CA 0.803 45.931 45.100 0.047 0.000 0.771 226 G HN 0.465 nan 8.290 nan 0.000 0.545 227 A N -0.175 122.749 122.820 0.174 0.000 1.930 227 A HA 0.006 4.324 4.320 -0.002 0.000 0.217 227 A C 2.187 179.874 177.584 0.173 0.000 1.175 227 A CA 1.619 53.850 52.037 0.324 0.000 0.627 227 A CB -0.614 18.747 19.000 0.601 0.000 0.815 227 A HN 0.476 nan 8.150 nan 0.000 0.443 228 Y N 0.465 120.802 120.300 0.063 0.000 2.181 228 Y HA -0.178 4.371 4.550 -0.002 0.000 0.288 228 Y C 2.494 178.331 175.900 -0.105 0.000 1.146 228 Y CA 1.970 60.049 58.100 -0.035 0.000 1.164 228 Y CB -0.246 38.208 38.460 -0.010 0.000 0.982 228 Y HN 0.227 nan 8.280 nan 0.000 0.515 229 R N -0.130 120.348 120.500 -0.037 0.000 2.081 229 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 229 R C 2.410 178.583 176.300 -0.213 0.000 1.131 229 R CA 1.694 57.722 56.100 -0.120 0.000 0.960 229 R CB -0.234 30.065 30.300 -0.002 0.000 0.856 229 R HN 0.381 nan 8.270 nan 0.000 0.436 230 R N -0.068 120.323 120.500 -0.181 0.000 2.070 230 R HA -0.115 4.224 4.340 -0.002 0.000 0.233 230 R C 2.377 178.406 176.300 -0.452 0.000 1.137 230 R CA 1.517 57.491 56.100 -0.210 0.000 0.945 230 R CB -0.757 29.512 30.300 -0.051 0.000 0.845 230 R HN 0.106 nan 8.270 nan 0.000 0.430 231 V N 1.659 121.071 119.914 -0.836 0.000 2.407 231 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 231 V C 2.332 178.045 176.094 -0.635 0.000 1.055 231 V CA 1.873 63.525 62.300 -1.080 0.000 1.049 231 V CB -0.326 30.519 31.823 -1.630 0.000 0.662 231 V HN 0.286 nan 8.190 nan 0.000 0.455 232 K N -0.843 119.176 120.400 -0.634 0.000 2.032 232 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 232 K C 2.090 178.516 176.600 -0.290 0.000 1.048 232 K CA 2.216 58.208 56.287 -0.492 0.000 0.927 232 K CB -0.405 31.745 32.500 -0.582 0.000 0.712 232 K HN 0.575 nan 8.250 nan 0.000 0.441 233 T N 0.289 114.694 114.554 -0.248 0.000 2.708 233 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 233 T C 1.787 176.416 174.700 -0.119 0.000 1.037 233 T CA 1.906 63.917 62.100 -0.148 0.000 1.146 233 T CB -0.458 68.343 68.868 -0.112 0.000 0.865 233 T HN 0.366 nan 8.240 nan 0.000 0.435 234 T N 2.592 117.063 114.554 -0.139 0.000 2.652 234 T HA 0.001 4.350 4.350 -0.002 0.000 0.267 234 T C 2.003 176.688 174.700 -0.025 0.000 1.039 234 T CA 1.024 63.095 62.100 -0.048 0.000 1.153 234 T CB -0.520 68.323 68.868 -0.042 0.000 0.863 234 T HN 0.255 nan 8.240 nan 0.000 0.428 235 L N 0.632 121.795 121.223 -0.101 0.000 2.093 235 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 235 L C 3.057 179.856 176.870 -0.119 0.000 1.085 235 L CA 1.115 55.888 54.840 -0.113 0.000 0.755 235 L CB -0.756 41.221 42.059 -0.137 0.000 0.904 235 L HN 0.247 nan 8.230 nan 0.000 0.435 236 A N 0.281 123.034 122.820 -0.111 0.000 1.845 236 A HA -0.220 4.099 4.320 -0.002 0.000 0.215 236 A C 1.955 179.496 177.584 -0.072 0.000 1.195 236 A CA 2.029 54.013 52.037 -0.089 0.000 0.616 236 A CB -0.575 18.374 19.000 -0.084 0.000 0.832 236 A HN 0.331 nan 8.150 nan 0.000 0.443 237 D N -0.018 120.346 120.400 -0.060 0.000 2.097 237 D HA -0.097 4.542 4.640 -0.002 0.000 0.197 237 D C 1.398 177.671 176.300 -0.045 0.000 0.984 237 D CA 1.625 55.600 54.000 -0.041 0.000 0.826 237 D CB -0.499 40.287 40.800 -0.023 0.000 0.973 237 D HN 0.407 nan 8.370 nan 0.000 0.460 238 D N -0.608 119.763 120.400 -0.048 0.000 2.162 238 D HA 0.044 4.683 4.640 -0.002 0.000 0.203 238 D C 1.916 178.106 176.300 -0.184 0.000 0.967 238 D CA 0.547 54.504 54.000 -0.072 0.000 0.840 238 D CB 0.187 41.000 40.800 0.022 0.000 0.972 238 D HN 0.187 nan 8.370 nan 0.000 0.482 239 L N -1.816 119.276 121.223 -0.218 0.000 2.717 239 L HA 0.311 4.650 4.340 -0.002 0.000 0.239 239 L C 1.182 177.969 176.870 -0.139 0.000 1.086 239 L CA 0.325 55.023 54.840 -0.237 0.000 0.897 239 L CB 0.494 42.355 42.059 -0.329 0.000 1.214 239 L HN 0.114 nan 8.230 nan 0.000 0.508 240 G N 2.393 111.128 108.800 -0.107 0.000 2.160 240 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 240 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 240 G C 0.095 174.954 174.900 -0.068 0.000 1.022 240 G CA 0.624 45.680 45.100 -0.074 0.000 0.741 240 G HN 0.471 nan 8.290 nan 0.000 0.508 241 I N -3.524 116.997 120.570 -0.082 0.000 2.846 241 I HA 0.790 4.959 4.170 -0.002 0.000 0.307 241 I C -0.541 175.535 176.117 -0.068 0.000 1.053 241 I CA -1.507 59.753 61.300 -0.066 0.000 1.050 241 I CB 1.769 39.729 38.000 -0.066 0.000 1.239 241 I HN -0.168 nan 8.210 nan 0.000 0.439 242 D N 3.395 123.767 120.400 -0.048 0.000 2.348 242 D HA 0.395 5.034 4.640 -0.002 0.000 0.249 242 D C -2.374 173.899 176.300 -0.045 0.000 1.110 242 D CA -0.957 53.016 54.000 -0.045 0.000 0.967 242 D CB 0.857 41.648 40.800 -0.015 0.000 1.139 242 D HN 0.402 nan 8.370 nan 0.000 0.466 243 P HA 0.171 nan 4.420 nan 0.000 0.269 243 P C 0.183 177.504 177.300 0.036 0.000 1.209 243 P CA -0.280 62.809 63.100 -0.019 0.000 0.776 243 P CB 0.487 32.185 31.700 -0.004 0.000 0.876 244 G N 2.833 111.660 108.800 0.044 0.000 2.684 244 G HA2 0.144 4.103 3.960 -0.002 0.000 0.255 244 G HA3 0.144 4.103 3.960 -0.002 0.000 0.255 244 G C -1.433 173.503 174.900 0.060 0.000 1.219 244 G CA -0.945 44.183 45.100 0.048 0.000 0.901 244 G HN 0.333 nan 8.290 nan 0.000 0.548 245 P HA -0.105 nan 4.420 nan 0.000 0.218 245 P C 1.702 179.024 177.300 0.036 0.000 1.148 245 P CA 1.466 64.589 63.100 0.037 0.000 0.822 245 P CB 0.022 31.739 31.700 0.030 0.000 0.784 246 T N 0.556 115.138 114.554 0.046 0.000 2.737 246 T HA -0.059 4.290 4.350 -0.002 0.000 0.265 246 T C 2.001 176.733 174.700 0.053 0.000 1.038 246 T CA 0.961 63.088 62.100 0.045 0.000 1.144 246 T CB -0.793 68.106 68.868 0.053 0.000 0.866 246 T HN 0.058 nan 8.240 nan 0.000 0.434 247 L N 0.340 121.621 121.223 0.096 0.000 2.017 247 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 247 L C 2.980 179.910 176.870 0.101 0.000 1.073 247 L CA 1.382 56.318 54.840 0.160 0.000 0.745 247 L CB -0.393 41.816 42.059 0.249 0.000 0.894 247 L HN 0.177 nan 8.230 nan 0.000 0.432 248 R N -0.286 120.273 120.500 0.098 0.000 2.083 248 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 248 R C 2.371 178.605 176.300 -0.111 0.000 1.137 248 R CA 1.511 57.606 56.100 -0.008 0.000 0.951 248 R CB -0.576 29.752 30.300 0.047 0.000 0.851 248 R HN 0.367 nan 8.270 nan 0.000 0.434 249 A N 1.348 124.133 122.820 -0.057 0.000 1.902 249 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 249 A C 2.174 179.692 177.584 -0.109 0.000 1.181 249 A CA 0.998 52.994 52.037 -0.069 0.000 0.623 249 A CB -0.575 18.406 19.000 -0.032 0.000 0.818 249 A HN 0.268 nan 8.150 nan 0.000 0.443 250 L N -0.343 120.816 121.223 -0.105 0.000 2.012 250 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 250 L C 2.473 179.201 176.870 -0.236 0.000 1.073 250 L CA 2.345 57.106 54.840 -0.131 0.000 0.748 250 L CB -0.514 41.508 42.059 -0.061 0.000 0.891 250 L HN 0.586 nan 8.230 nan 0.000 0.431 251 N N -0.294 118.196 118.700 -0.351 0.000 2.104 251 N HA -0.240 4.499 4.740 -0.002 0.000 0.190 251 N C 1.733 177.033 175.510 -0.350 0.000 1.024 251 N CA 1.416 54.164 53.050 -0.504 0.000 0.853 251 N CB 0.064 37.858 38.487 -1.154 0.000 1.008 251 N HN 0.232 nan 8.380 nan 0.000 0.424 252 E N 0.526 120.561 120.200 -0.275 0.000 2.058 252 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 252 E C 2.089 178.595 176.600 -0.157 0.000 0.997 252 E CA 0.900 57.192 56.400 -0.179 0.000 0.801 252 E CB -0.251 29.373 29.700 -0.127 0.000 0.746 252 E HN 0.496 nan 8.360 nan 0.000 0.450 253 R N 0.215 120.612 120.500 -0.171 0.000 2.081 253 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 253 R C 2.598 178.749 176.300 -0.247 0.000 1.131 253 R CA 1.115 57.116 56.100 -0.164 0.000 0.960 253 R CB -0.401 29.808 30.300 -0.151 0.000 0.856 253 R HN 0.208 nan 8.270 nan 0.000 0.436 254 I N 0.882 121.211 120.570 -0.401 0.000 2.252 254 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 254 I C 2.266 178.254 176.117 -0.215 0.000 1.102 254 I CA 1.093 62.050 61.300 -0.573 0.000 1.385 254 I CB -0.234 37.389 38.000 -0.628 0.000 1.064 254 I HN 0.131 nan 8.210 nan 0.000 0.414 255 L N 0.312 121.439 121.223 -0.161 0.000 2.042 255 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 255 L C 2.247 179.095 176.870 -0.037 0.000 1.076 255 L CA 1.590 56.382 54.840 -0.080 0.000 0.749 255 L CB -0.416 41.590 42.059 -0.089 0.000 0.893 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 R N 0.125 120.598 120.500 -0.045 0.000 2.334 256 R HA 0.032 4.371 4.340 -0.002 0.000 0.220 256 R C -0.024 176.293 176.300 0.027 0.000 0.917 256 R CA -0.080 56.013 56.100 -0.011 0.000 1.073 256 R CB 0.071 30.359 30.300 -0.021 0.000 1.056 256 R HN 0.379 nan 8.270 nan 0.000 0.506 257 Q N 0.403 120.238 119.800 0.059 0.000 2.406 257 Q HA -0.275 4.064 4.340 -0.002 0.000 0.339 257 Q C -1.073 175.028 176.000 0.169 0.000 1.337 257 Q CA 0.881 56.798 55.803 0.189 0.000 0.985 257 Q CB -1.895 26.956 28.738 0.187 0.000 1.216 257 Q HN 0.504 nan 8.270 nan 0.000 0.415 258 Q N 1.345 121.211 119.800 0.110 0.000 2.306 258 Q HA 0.419 4.758 4.340 -0.002 0.000 0.241 258 Q C -1.931 174.166 176.000 0.162 0.000 0.948 258 Q CA -1.876 53.981 55.803 0.090 0.000 0.886 258 Q CB 0.707 29.462 28.738 0.027 0.000 1.227 258 Q HN 0.251 nan 8.270 nan 0.000 0.457 259 P HA 0.062 nan 4.420 nan 0.000 0.271 259 P C -1.096 176.277 177.300 0.121 0.000 1.218 259 P CA -0.175 63.002 63.100 0.128 0.000 0.780 259 P CB 0.617 32.357 31.700 0.067 0.000 0.901 260 L N 2.188 123.496 121.223 0.143 0.000 2.334 260 L HA 0.404 4.743 4.340 -0.002 0.000 0.272 260 L C 0.523 177.425 176.870 0.054 0.000 1.020 260 L CA 0.137 55.035 54.840 0.096 0.000 0.812 260 L CB 0.667 42.807 42.059 0.135 0.000 1.264 260 L HN 0.322 nan 8.230 nan 0.000 0.439 261 D N 0.995 121.413 120.400 0.031 0.000 2.460 261 D HA 0.408 5.047 4.640 -0.002 0.000 0.268 261 D C 0.636 176.930 176.300 -0.011 0.000 1.153 261 D CA -0.150 53.858 54.000 0.014 0.000 0.929 261 D CB 1.404 42.217 40.800 0.022 0.000 1.015 261 D HN 0.589 nan 8.370 nan 0.000 0.502 262 A N 3.483 126.281 122.820 -0.037 0.000 1.969 262 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 262 A C 2.029 179.498 177.584 -0.192 0.000 1.169 262 A CA 1.145 53.128 52.037 -0.091 0.000 0.635 262 A CB -0.046 18.896 19.000 -0.097 0.000 0.810 262 A HN 0.432 nan 8.150 nan 0.000 0.445 263 K N -0.361 119.921 120.400 -0.197 0.000 2.026 263 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 263 K C 2.225 178.812 176.600 -0.022 0.000 1.048 263 K CA 1.654 57.776 56.287 -0.276 0.000 0.929 263 K CB -0.153 32.334 32.500 -0.022 0.000 0.713 263 K HN 0.462 nan 8.250 nan 0.000 0.439 264 K N 0.665 121.085 120.400 0.033 0.000 2.057 264 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 264 K C 2.139 178.772 176.600 0.054 0.000 1.049 264 K CA 1.519 57.850 56.287 0.073 0.000 0.931 264 K CB 0.063 32.595 32.500 0.053 0.000 0.714 264 K HN -0.019 nan 8.250 nan 0.000 0.440 265 S N 0.560 116.267 115.700 0.012 0.000 2.370 265 S HA -0.165 4.304 4.470 -0.002 0.000 0.226 265 S C 2.009 176.619 174.600 0.016 0.000 1.033 265 S CA 1.293 59.498 58.200 0.009 0.000 1.011 265 S CB -0.265 62.930 63.200 -0.009 0.000 0.852 265 S HN 0.521 nan 8.310 nan 0.000 0.457 266 A N 1.534 124.340 122.820 -0.024 0.000 1.898 266 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 266 A C 2.077 179.772 177.584 0.185 0.000 1.181 266 A CA 1.302 53.349 52.037 0.017 0.000 0.620 266 A CB -0.387 18.495 19.000 -0.196 0.000 0.819 266 A HN 0.377 nan 8.150 nan 0.000 0.442 267 K N -0.871 119.691 120.400 0.269 0.000 2.026 267 K HA -0.116 4.202 4.320 -0.002 0.000 0.208 267 K C 2.191 178.868 176.600 0.127 0.000 1.048 267 K CA 1.843 58.278 56.287 0.247 0.000 0.929 267 K CB -0.451 32.195 32.500 0.244 0.000 0.713 267 K HN 0.502 nan 8.250 nan 0.000 0.439 268 T N 0.716 115.328 114.554 0.096 0.000 2.652 268 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 268 T C 1.916 176.649 174.700 0.055 0.000 1.039 268 T CA 2.030 64.168 62.100 0.065 0.000 1.153 268 T CB -0.514 68.385 68.868 0.052 0.000 0.863 268 T HN 0.309 nan 8.240 nan 0.000 0.428 269 T N 2.117 116.704 114.554 0.054 0.000 2.635 269 T HA -0.122 4.226 4.350 -0.002 0.000 0.267 269 T C 2.387 177.109 174.700 0.037 0.000 1.040 269 T CA 1.389 63.514 62.100 0.042 0.000 1.156 269 T CB -0.699 68.191 68.868 0.038 0.000 0.863 269 T HN 0.461 nan 8.240 nan 0.000 0.430 270 A N 1.489 124.339 122.820 0.049 0.000 1.902 270 A HA 0.114 4.432 4.320 -0.002 0.000 0.217 270 A C 2.679 180.268 177.584 0.009 0.000 1.181 270 A CA 1.982 54.034 52.037 0.025 0.000 0.623 270 A CB -1.197 17.832 19.000 0.049 0.000 0.818 270 A HN 0.530 nan 8.150 nan 0.000 0.443 271 A N -0.524 122.315 122.820 0.032 0.000 1.933 271 A HA 0.097 4.416 4.320 -0.002 0.000 0.218 271 A C 2.406 180.006 177.584 0.026 0.000 1.175 271 A CA 1.955 54.010 52.037 0.030 0.000 0.628 271 A CB -1.387 17.637 19.000 0.041 0.000 0.814 271 A HN 0.772 nan 8.150 nan 0.000 0.444 272 G N -1.174 107.643 108.800 0.028 0.000 2.422 272 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.218 272 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.218 272 G C 1.527 176.440 174.900 0.022 0.000 1.146 272 G CA 1.648 46.766 45.100 0.030 0.000 0.769 272 G HN 0.456 nan 8.290 nan 0.000 0.547 273 T N 0.670 115.226 114.554 0.003 0.000 2.896 273 T HA -0.032 4.316 4.350 -0.002 0.000 0.263 273 T C 2.523 177.199 174.700 -0.039 0.000 1.050 273 T CA 0.830 62.919 62.100 -0.018 0.000 1.140 273 T CB -0.135 68.708 68.868 -0.043 0.000 0.877 273 T HN 0.052 nan 8.240 nan 0.000 0.457 274 V N 2.029 121.912 119.914 -0.052 0.000 2.324 274 V HA -0.240 3.879 4.120 -0.002 0.000 0.250 274 V C 2.795 178.900 176.094 0.019 0.000 1.060 274 V CA 2.148 64.422 62.300 -0.044 0.000 1.042 274 V CB -1.233 30.592 31.823 0.004 0.000 0.650 274 V HN 0.541 nan 8.190 nan 0.000 0.450 275 T N 0.076 114.648 114.554 0.029 0.000 2.665 275 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 275 T C 1.882 176.614 174.700 0.053 0.000 1.035 275 T CA 1.915 64.041 62.100 0.044 0.000 1.151 275 T CB -0.336 68.558 68.868 0.044 0.000 0.862 275 T HN 0.339 nan 8.240 nan 0.000 0.438 276 V N 1.332 121.277 119.914 0.052 0.000 2.358 276 V HA -0.089 4.029 4.120 -0.002 0.000 0.246 276 V C 2.490 178.628 176.094 0.073 0.000 1.047 276 V CA 1.374 63.719 62.300 0.076 0.000 1.035 276 V CB -0.774 31.096 31.823 0.079 0.000 0.658 276 V HN 0.416 nan 8.190 nan 0.000 0.452 277 L N -0.078 121.167 121.223 0.038 0.000 2.131 277 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 277 L C 2.307 179.219 176.870 0.070 0.000 1.092 277 L CA 1.467 56.329 54.840 0.037 0.000 0.759 277 L CB -0.667 41.382 42.059 -0.017 0.000 0.903 277 L HN 0.330 nan 8.230 nan 0.000 0.435 278 D N -0.363 120.080 120.400 0.072 0.000 2.123 278 D HA -0.181 4.458 4.640 -0.002 0.000 0.200 278 D C 2.278 178.618 176.300 0.067 0.000 0.976 278 D CA 1.152 55.196 54.000 0.073 0.000 0.831 278 D CB -0.129 40.712 40.800 0.067 0.000 0.974 278 D HN 0.517 nan 8.370 nan 0.000 0.469 279 Q N 0.331 120.174 119.800 0.072 0.000 2.369 279 Q HA -0.007 4.332 4.340 -0.002 0.000 0.206 279 Q C 1.718 177.771 176.000 0.089 0.000 0.963 279 Q CA 0.635 56.480 55.803 0.070 0.000 0.894 279 Q CB -0.096 28.683 28.738 0.068 0.000 0.965 279 Q HN 0.184 nan 8.270 nan 0.000 0.475 280 R N 0.774 121.339 120.500 0.109 0.000 2.193 280 R HA 0.053 4.392 4.340 -0.002 0.000 0.213 280 R C 0.147 176.506 176.300 0.098 0.000 1.055 280 R CA 1.020 57.199 56.100 0.132 0.000 0.995 280 R CB 0.307 30.688 30.300 0.135 0.000 0.893 280 R HN 0.163 nan 8.270 nan 0.000 0.459 281 T N 1.431 116.031 114.554 0.077 0.000 2.756 281 T HA 0.354 4.703 4.350 -0.002 0.000 0.290 281 T C 0.125 174.856 174.700 0.051 0.000 0.985 281 T CA -0.405 61.732 62.100 0.061 0.000 0.955 281 T CB 1.594 70.495 68.868 0.056 0.000 0.930 281 T HN -0.024 nan 8.240 nan 0.000 0.451 282 M N 1.906 121.534 119.600 0.047 0.000 2.228 282 M HA 0.325 4.804 4.480 -0.002 0.000 0.326 282 M C 1.769 178.086 176.300 0.028 0.000 1.122 282 M CA -0.601 54.720 55.300 0.036 0.000 1.161 282 M CB 0.559 33.181 32.600 0.036 0.000 1.437 282 M HN 0.766 nan 8.290 nan 0.000 0.465 283 A N 1.051 123.884 122.820 0.021 0.000 2.131 283 A HA -0.086 4.233 4.320 -0.002 0.000 0.220 283 A C 1.855 179.447 177.584 0.013 0.000 1.158 283 A CA 2.084 54.130 52.037 0.016 0.000 0.665 283 A CB -1.021 17.986 19.000 0.012 0.000 0.795 283 A HN 0.966 nan 8.150 nan 0.000 0.460 284 S N -1.656 114.054 115.700 0.016 0.000 2.583 284 S HA 0.438 4.907 4.470 -0.002 0.000 0.239 284 S C 1.592 176.202 174.600 0.015 0.000 0.966 284 S CA 0.652 58.860 58.200 0.013 0.000 0.973 284 S CB -0.648 62.560 63.200 0.014 0.000 0.794 284 S HN 1.784 nan 8.310 nan 0.000 0.463 285 G N -0.892 107.918 108.800 0.017 0.000 2.435 285 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.245 285 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.245 285 G C 0.634 175.548 174.900 0.024 0.000 1.073 285 G CA 0.915 46.026 45.100 0.018 0.000 0.638 285 G HN 1.709 nan 8.290 nan 0.000 0.521 286 Q N 0.396 120.211 119.800 0.026 0.000 2.271 286 Q HA 0.672 5.011 4.340 -0.002 0.000 0.273 286 Q C 0.581 176.606 176.000 0.041 0.000 1.051 286 Q CA 1.753 57.575 55.803 0.031 0.000 0.901 286 Q CB -0.631 28.125 28.738 0.029 0.000 1.174 286 Q HN 2.301 nan 8.270 nan 0.000 0.385 287 Q N 0.777 120.606 119.800 0.048 0.000 2.395 287 Q HA 0.626 4.965 4.340 -0.002 0.000 0.271 287 Q C 0.572 176.618 176.000 0.076 0.000 1.026 287 Q CA 0.067 55.908 55.803 0.063 0.000 0.900 287 Q CB 0.546 29.324 28.738 0.067 0.000 1.266 287 Q HN 2.073 nan 8.270 nan 0.000 0.430 288 A N 1.105 123.981 122.820 0.093 0.000 2.371 288 A HA 0.572 4.891 4.320 -0.002 0.000 0.257 288 A C -0.080 177.580 177.584 0.127 0.000 1.089 288 A CA -0.293 51.805 52.037 0.102 0.000 0.794 288 A CB 0.650 19.706 19.000 0.094 0.000 1.029 288 A HN 1.069 nan 8.150 nan 0.000 0.488 289 V N 2.112 122.105 119.914 0.132 0.000 2.432 289 V HA 0.494 4.612 4.120 -0.002 0.000 0.275 289 V C 0.901 177.059 176.094 0.106 0.000 1.043 289 V CA -0.131 62.237 62.300 0.112 0.000 0.925 289 V CB 0.793 32.680 31.823 0.108 0.000 0.985 289 V HN 1.109 nan 8.190 nan 0.000 0.466 290 A N 4.961 127.757 122.820 -0.041 0.000 2.351 290 A HA 0.733 5.052 4.320 -0.002 0.000 0.257 290 A C -1.050 176.391 177.584 -0.238 0.000 1.087 290 A CA -0.045 51.838 52.037 -0.257 0.000 0.798 290 A CB 0.311 18.881 19.000 -0.718 0.000 1.033 290 A HN 0.733 nan 8.150 nan 0.000 0.488 291 Y N -0.401 119.702 120.300 -0.329 0.000 2.534 291 Y HA 0.453 5.002 4.550 -0.002 0.000 0.345 291 Y C -0.303 175.473 175.900 -0.206 0.000 1.031 291 Y CA -0.504 57.443 58.100 -0.255 0.000 1.022 291 Y CB 2.086 40.337 38.460 -0.349 0.000 1.292 291 Y HN 0.538 nan 8.280 nan 0.000 0.459 292 L N 4.466 125.706 121.223 0.028 0.000 2.264 292 L HA 0.368 4.707 4.340 -0.002 0.000 0.289 292 L C -0.646 176.338 176.870 0.191 0.000 1.044 292 L CA -0.517 54.394 54.840 0.117 0.000 0.807 292 L CB 0.538 42.531 42.059 -0.110 0.000 1.192 292 L HN 0.600 nan 8.230 nan 0.000 0.425 293 H N 2.983 122.276 119.070 0.372 0.000 2.597 293 H HA 0.103 4.658 4.556 -0.002 0.000 0.303 293 H C -0.632 174.913 175.328 0.361 0.000 1.057 293 H CA -0.612 55.625 56.048 0.315 0.000 1.261 293 H CB 1.680 31.525 29.762 0.139 0.000 1.397 293 H HN 0.519 nan 8.280 nan 0.000 0.461 294 D N 3.943 124.619 120.400 0.460 0.000 2.412 294 D HA -0.040 4.599 4.640 -0.002 0.000 0.257 294 D C 1.268 177.586 176.300 0.030 0.000 1.217 294 D CA 0.062 54.123 54.000 0.102 0.000 0.897 294 D CB 0.682 41.591 40.800 0.182 0.000 1.132 294 D HN 0.535 nan 8.370 nan 0.000 0.493 295 I N 3.593 124.118 120.570 -0.075 0.000 2.252 295 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 295 I C 2.432 178.536 176.117 -0.020 0.000 1.102 295 I CA 1.044 62.336 61.300 -0.015 0.000 1.385 295 I CB -0.080 37.917 38.000 -0.005 0.000 1.064 295 I HN 0.462 nan 8.210 nan 0.000 0.414 296 A N 0.348 123.132 122.820 -0.061 0.000 1.898 296 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 296 A C 2.442 180.018 177.584 -0.014 0.000 1.181 296 A CA 2.130 54.142 52.037 -0.042 0.000 0.620 296 A CB -0.599 18.357 19.000 -0.073 0.000 0.819 296 A HN 0.500 nan 8.150 nan 0.000 0.442 297 S N -2.920 112.782 115.700 0.003 0.000 2.497 297 S HA 0.396 4.865 4.470 -0.002 0.000 0.218 297 S C 1.521 176.140 174.600 0.031 0.000 1.023 297 S CA 1.186 59.400 58.200 0.024 0.000 0.913 297 S CB 0.091 63.320 63.200 0.049 0.000 0.800 297 S HN 1.916 nan 8.310 nan 0.000 0.505 298 G N 1.737 110.566 108.800 0.049 0.000 2.179 298 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.260 298 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.260 298 G C 0.133 175.084 174.900 0.086 0.000 0.977 298 G CA 0.270 45.409 45.100 0.064 0.000 0.641 298 G HN 0.794 nan 8.290 nan 0.000 0.533 299 R N 0.881 121.417 120.500 0.060 0.000 2.442 299 R HA 0.479 4.818 4.340 -0.002 0.000 0.291 299 R C 0.771 177.049 176.300 -0.036 0.000 1.069 299 R CA 0.518 56.596 56.100 -0.038 0.000 1.022 299 R CB 0.161 30.382 30.300 -0.132 0.000 0.976 299 R HN 0.347 nan 8.270 nan 0.000 0.443 300 G N 3.541 112.275 108.800 -0.110 0.000 2.343 300 G HA2 0.345 4.303 3.960 -0.002 0.000 0.319 300 G HA3 0.345 4.303 3.960 -0.002 0.000 0.319 300 G C -1.499 173.309 174.900 -0.154 0.000 1.126 300 G CA -0.463 44.560 45.100 -0.128 0.000 0.889 300 G HN 0.566 nan 8.290 nan 0.000 0.457 301 Y N 3.373 123.688 120.300 0.026 0.000 2.402 301 Y HA 0.321 4.870 4.550 -0.002 0.000 0.332 301 Y C -1.787 173.932 175.900 -0.302 0.000 0.960 301 Y CA -2.452 55.604 58.100 -0.073 0.000 1.228 301 Y CB 2.111 40.520 38.460 -0.084 0.000 1.120 301 Y HN 0.369 nan 8.280 nan 0.000 0.491 302 P HA 0.041 nan 4.420 nan 0.000 0.268 302 P C -0.434 176.642 177.300 -0.374 0.000 1.204 302 P CA 0.055 62.616 63.100 -0.899 0.000 0.768 302 P CB 1.260 32.533 31.700 -0.711 0.000 0.842 303 L N 3.813 124.842 121.223 -0.322 0.000 2.387 303 L HA 0.156 4.495 4.340 -0.002 0.000 0.267 303 L C 1.776 178.616 176.870 -0.050 0.000 1.197 303 L CA -0.016 54.763 54.840 -0.101 0.000 1.070 303 L CB -0.423 41.634 42.059 -0.004 0.000 1.349 303 L HN 0.381 nan 8.230 nan 0.000 0.422 304 Q N 1.598 121.360 119.800 -0.063 0.000 2.062 304 Q HA 0.057 4.396 4.340 -0.002 0.000 0.196 304 Q C 1.073 177.077 176.000 0.007 0.000 0.967 304 Q CA 1.062 56.843 55.803 -0.037 0.000 0.832 304 Q CB 0.236 28.944 28.738 -0.049 0.000 0.899 304 Q HN 0.780 nan 8.270 nan 0.000 0.442 305 A N -0.088 122.738 122.820 0.011 0.000 2.242 305 A HA 0.597 4.916 4.320 -0.002 0.000 0.304 305 A C 1.011 178.625 177.584 0.051 0.000 1.100 305 A CA 0.209 52.254 52.037 0.013 0.000 0.860 305 A CB 0.245 19.238 19.000 -0.012 0.000 1.168 305 A HN 0.274 nan 8.150 nan 0.000 0.503 306 A N -0.084 122.759 122.820 0.038 0.000 1.917 306 A HA 0.265 4.584 4.320 -0.002 0.000 0.219 306 A C 1.287 178.945 177.584 0.122 0.000 1.182 306 A CA 2.116 54.204 52.037 0.085 0.000 0.633 306 A CB -0.678 18.350 19.000 0.046 0.000 0.819 306 A HN 2.068 nan 8.150 nan 0.000 0.448 307 A N -0.771 122.094 122.820 0.074 0.000 2.319 307 A HA 0.588 4.907 4.320 -0.002 0.000 0.310 307 A C -0.327 177.286 177.584 0.049 0.000 1.152 307 A CA -0.274 51.816 52.037 0.088 0.000 0.783 307 A CB 0.762 19.816 19.000 0.089 0.000 1.184 307 A HN 0.128 nan 8.150 nan 0.000 0.474 308 T N 3.246 117.829 114.554 0.048 0.000 2.770 308 T HA 0.374 4.723 4.350 -0.002 0.000 0.297 308 T C 0.076 174.773 174.700 -0.006 0.000 0.997 308 T CA -0.221 61.885 62.100 0.009 0.000 0.949 308 T CB 0.329 69.192 68.868 -0.007 0.000 0.941 308 T HN 0.638 nan 8.240 nan 0.000 0.457 309 R N 2.936 123.435 120.500 -0.002 0.000 2.254 309 R HA 0.597 4.936 4.340 -0.002 0.000 0.318 309 R C -0.394 175.896 176.300 -0.017 0.000 1.031 309 R CA -0.404 55.706 56.100 0.017 0.000 0.905 309 R CB 0.873 31.204 30.300 0.052 0.000 1.050 309 R HN 0.565 nan 8.270 nan 0.000 0.456 310 I N 1.733 122.292 120.570 -0.020 0.000 2.465 310 I HA 0.675 4.844 4.170 -0.002 0.000 0.291 310 I C 0.476 176.581 176.117 -0.019 0.000 1.014 310 I CA -0.485 60.764 61.300 -0.085 0.000 1.093 310 I CB 2.249 40.149 38.000 -0.167 0.000 1.267 310 I HN 0.798 nan 8.210 nan 0.000 0.431 311 G N 4.210 112.968 108.800 -0.071 0.000 2.321 311 G HA2 0.178 4.137 3.960 -0.002 0.000 0.296 311 G HA3 0.178 4.137 3.960 -0.002 0.000 0.296 311 G C -0.279 174.547 174.900 -0.123 0.000 1.287 311 G CA -0.686 44.378 45.100 -0.061 0.000 0.846 311 G HN 0.591 nan 8.290 nan 0.000 0.508 312 R N -0.845 119.573 120.500 -0.137 0.000 2.093 312 R HA 0.246 4.585 4.340 -0.002 0.000 0.224 312 R C 0.785 176.947 176.300 -0.230 0.000 1.101 312 R CA 0.277 56.287 56.100 -0.150 0.000 0.979 312 R CB -0.340 29.893 30.300 -0.113 0.000 0.877 312 R HN 0.406 nan 8.270 nan 0.000 0.441 313 L N 1.791 122.835 121.223 -0.299 0.000 2.456 313 L HA 0.012 4.351 4.340 -0.002 0.000 0.272 313 L C 1.093 177.850 176.870 -0.189 0.000 1.189 313 L CA -0.440 54.199 54.840 -0.335 0.000 0.846 313 L CB 0.804 42.637 42.059 -0.377 0.000 1.111 313 L HN 0.356 nan 8.230 nan 0.000 0.475 314 H N 1.658 120.695 119.070 -0.054 0.000 2.518 314 H HA -0.134 4.420 4.556 -0.002 0.000 0.289 314 H C 1.472 176.799 175.328 -0.003 0.000 1.051 314 H CA 1.244 57.278 56.048 -0.022 0.000 1.280 314 H CB -0.148 29.606 29.762 -0.012 0.000 1.380 314 H HN 0.662 nan 8.280 nan 0.000 0.566 315 D N -0.022 120.440 120.400 0.103 0.000 2.347 315 D HA -0.097 4.542 4.640 -0.002 0.000 0.215 315 D C 0.248 176.609 176.300 0.101 0.000 0.976 315 D CA -0.039 54.022 54.000 0.102 0.000 0.884 315 D CB -0.003 40.869 40.800 0.121 0.000 0.915 315 D HN 0.133 nan 8.370 nan 0.000 0.526 316 N N 1.569 120.320 118.700 0.085 0.000 2.415 316 N HA -0.035 4.704 4.740 -0.002 0.000 0.248 316 N C 0.641 176.173 175.510 0.036 0.000 1.271 316 N CA -0.055 53.035 53.050 0.066 0.000 0.913 316 N CB 1.147 39.645 38.487 0.020 0.000 1.129 316 N HN 0.122 nan 8.380 nan 0.000 0.444 317 D N 0.777 121.184 120.400 0.012 0.000 2.123 317 D HA 0.032 4.671 4.640 -0.002 0.000 0.200 317 D C 0.434 176.724 176.300 -0.017 0.000 0.976 317 D CA 1.200 55.201 54.000 0.002 0.000 0.831 317 D CB 0.500 41.293 40.800 -0.011 0.000 0.974 317 D HN 0.446 nan 8.370 nan 0.000 0.469 318 I N 1.737 122.246 120.570 -0.103 0.000 2.382 318 I HA 0.134 4.303 4.170 -0.002 0.000 0.285 318 I C -0.568 175.435 176.117 -0.190 0.000 1.007 318 I CA -0.621 60.531 61.300 -0.247 0.000 1.142 318 I CB 2.387 40.059 38.000 -0.548 0.000 1.289 318 I HN -0.373 nan 8.210 nan 0.000 0.453 319 V N 7.611 127.471 119.914 -0.091 0.000 2.383 319 V HA 0.321 4.440 4.120 -0.002 0.000 0.275 319 V C 0.167 176.208 176.094 -0.088 0.000 1.036 319 V CA -0.412 61.865 62.300 -0.039 0.000 0.889 319 V CB 1.253 33.135 31.823 0.097 0.000 0.985 319 V HN 0.483 nan 8.190 nan 0.000 0.459 320 L N 4.186 125.307 121.223 -0.171 0.000 2.283 320 L HA 0.432 4.770 4.340 -0.002 0.000 0.281 320 L C 0.312 177.104 176.870 -0.130 0.000 1.033 320 L CA -0.419 54.234 54.840 -0.311 0.000 0.848 320 L CB 0.973 42.671 42.059 -0.601 0.000 1.226 320 L HN 0.538 nan 8.230 nan 0.000 0.429 321 D N 0.883 121.288 120.400 0.008 0.000 2.355 321 D HA -0.014 4.625 4.640 -0.002 0.000 0.253 321 D C 0.177 176.530 176.300 0.088 0.000 1.187 321 D CA 0.498 54.539 54.000 0.068 0.000 0.900 321 D CB 0.306 41.176 40.800 0.117 0.000 0.915 321 D HN 0.351 nan 8.370 nan 0.000 0.516 322 S N -0.296 115.476 115.700 0.120 0.000 2.508 322 S HA 0.458 4.927 4.470 -0.002 0.000 0.284 322 S C 1.322 175.963 174.600 0.069 0.000 1.192 322 S CA -0.699 57.579 58.200 0.130 0.000 1.070 322 S CB 1.919 65.257 63.200 0.231 0.000 1.004 322 S HN 0.209 nan 8.310 nan 0.000 0.493 323 A N 2.993 125.844 122.820 0.051 0.000 1.978 323 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 323 A C 1.866 179.477 177.584 0.045 0.000 1.170 323 A CA 1.717 53.774 52.037 0.034 0.000 0.636 323 A CB -0.819 18.197 19.000 0.027 0.000 0.810 323 A HN 0.949 nan 8.150 nan 0.000 0.448 324 N N -0.307 118.431 118.700 0.063 0.000 2.457 324 N HA -0.005 4.734 4.740 -0.002 0.000 0.180 324 N C 0.037 175.618 175.510 0.119 0.000 1.050 324 N CA 0.542 53.641 53.050 0.081 0.000 0.906 324 N CB -0.242 38.292 38.487 0.079 0.000 0.968 324 N HN 0.250 nan 8.380 nan 0.000 0.445 325 V N 2.022 122.001 119.914 0.108 0.000 2.637 325 V HA 0.022 4.140 4.120 -0.002 0.000 0.296 325 V C 0.644 176.839 176.094 0.168 0.000 1.046 325 V CA -0.298 62.082 62.300 0.134 0.000 1.066 325 V CB 1.313 33.134 31.823 -0.003 0.000 0.968 325 V HN 0.188 nan 8.190 nan 0.000 0.483 326 S N 4.502 120.411 115.700 0.348 0.000 2.579 326 S HA 0.177 4.646 4.470 -0.002 0.000 0.275 326 S C 1.383 175.996 174.600 0.023 0.000 1.345 326 S CA -0.528 57.744 58.200 0.121 0.000 1.031 326 S CB 0.615 63.810 63.200 -0.009 0.000 0.892 326 S HN 0.709 nan 8.310 nan 0.000 0.529 327 R N 0.902 121.357 120.500 -0.075 0.000 2.112 327 R HA -0.149 4.190 4.340 -0.002 0.000 0.242 327 R C -0.077 175.937 176.300 -0.476 0.000 1.137 327 R CA 1.579 57.523 56.100 -0.261 0.000 0.944 327 R CB -0.264 29.898 30.300 -0.231 0.000 0.857 327 R HN 0.644 nan 8.270 nan 0.000 0.435 328 H N -1.826 117.248 119.070 0.006 0.000 2.887 328 H HA 0.147 4.702 4.556 -0.002 0.000 0.300 328 H C -0.204 175.143 175.328 0.033 0.000 1.038 328 H CA -0.331 55.726 56.048 0.016 0.000 1.352 328 H CB 1.503 31.266 29.762 0.001 0.000 1.473 328 H HN 0.174 nan 8.280 nan 0.000 0.503 329 H N 2.558 121.652 119.070 0.041 0.000 2.406 329 H HA 0.585 5.140 4.556 -0.002 0.000 0.304 329 H C 0.187 175.523 175.328 0.013 0.000 1.042 329 H CA 0.768 56.825 56.048 0.015 0.000 1.360 329 H CB 0.704 30.459 29.762 -0.012 0.000 1.448 329 H HN 0.645 nan 8.280 nan 0.000 0.553 330 A N -0.041 122.890 122.820 0.185 0.000 2.594 330 A HA 0.612 4.931 4.320 -0.002 0.000 0.291 330 A C -1.712 175.901 177.584 0.049 0.000 1.105 330 A CA -0.531 51.567 52.037 0.101 0.000 0.694 330 A CB 1.611 20.674 19.000 0.104 0.000 1.291 330 A HN 0.078 nan 8.150 nan 0.000 0.410 331 V N 0.985 120.917 119.914 0.030 0.000 2.686 331 V HA 0.454 4.573 4.120 -0.002 0.000 0.306 331 V C -0.810 175.292 176.094 0.013 0.000 1.065 331 V CA -0.191 62.125 62.300 0.027 0.000 0.894 331 V CB 1.711 33.567 31.823 0.055 0.000 1.004 331 V HN 0.722 nan 8.190 nan 0.000 0.424 332 I N 4.141 124.715 120.570 0.007 0.000 2.336 332 I HA 0.490 4.659 4.170 -0.002 0.000 0.292 332 I C -0.534 175.638 176.117 0.091 0.000 0.991 332 I CA -0.730 60.582 61.300 0.020 0.000 1.227 332 I CB 1.792 39.785 38.000 -0.012 0.000 1.366 332 I HN 0.281 nan 8.210 nan 0.000 0.466 333 V N 4.834 124.810 119.914 0.104 0.000 2.417 333 V HA 0.224 4.343 4.120 -0.002 0.000 0.291 333 V C -0.302 175.863 176.094 0.118 0.000 1.024 333 V CA -0.578 61.807 62.300 0.142 0.000 0.861 333 V CB 1.829 33.739 31.823 0.144 0.000 0.985 333 V HN 0.628 nan 8.190 nan 0.000 0.436 334 D N 3.221 123.691 120.400 0.116 0.000 2.347 334 D HA 0.186 4.825 4.640 -0.002 0.000 0.235 334 D C 1.225 177.500 176.300 -0.041 0.000 1.149 334 D CA 0.024 53.967 54.000 -0.096 0.000 0.850 334 D CB 1.826 42.595 40.800 -0.051 0.000 1.061 334 D HN 0.699 nan 8.370 nan 0.000 0.487 335 T N 0.703 115.188 114.554 -0.115 0.000 3.100 335 T HA 0.276 4.625 4.350 -0.002 0.000 0.253 335 T C 1.487 176.177 174.700 -0.017 0.000 1.118 335 T CA 0.559 62.623 62.100 -0.060 0.000 1.058 335 T CB 0.084 68.906 68.868 -0.077 0.000 0.953 335 T HN 0.593 nan 8.240 nan 0.000 0.515 336 G N 0.160 108.918 108.800 -0.071 0.000 2.258 336 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.233 336 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.233 336 G C 0.948 175.818 174.900 -0.051 0.000 1.006 336 G CA 0.597 45.676 45.100 -0.036 0.000 0.620 336 G HN 0.567 nan 8.290 nan 0.000 0.511 337 T N -0.193 114.327 114.554 -0.057 0.000 3.058 337 T HA 0.286 4.635 4.350 -0.002 0.000 0.247 337 T C 0.640 175.298 174.700 -0.069 0.000 0.987 337 T CA 0.735 62.812 62.100 -0.039 0.000 1.062 337 T CB 0.354 69.234 68.868 0.019 0.000 1.048 337 T HN 0.358 nan 8.240 nan 0.000 0.468 338 N N 0.117 118.750 118.700 -0.112 0.000 2.455 338 N HA 0.421 5.160 4.740 -0.002 0.000 0.278 338 N C -1.931 173.445 175.510 -0.223 0.000 1.291 338 N CA -0.496 52.503 53.050 -0.086 0.000 0.780 338 N CB 1.880 40.365 38.487 -0.002 0.000 1.520 338 N HN 0.132 nan 8.380 nan 0.000 0.486 339 Y N 0.135 120.468 120.300 0.054 0.000 2.335 339 Y HA 0.406 4.955 4.550 -0.002 0.000 0.339 339 Y C 0.362 176.193 175.900 -0.115 0.000 0.987 339 Y CA -0.807 57.287 58.100 -0.010 0.000 1.140 339 Y CB 1.478 39.947 38.460 0.014 0.000 1.173 339 Y HN 0.112 nan 8.280 nan 0.000 0.486 340 V N 6.118 126.050 119.914 0.029 0.000 2.487 340 V HA 0.581 4.700 4.120 -0.002 0.000 0.298 340 V C -0.863 175.208 176.094 -0.038 0.000 1.028 340 V CA -0.913 61.372 62.300 -0.026 0.000 0.860 340 V CB 1.311 33.122 31.823 -0.020 0.000 0.991 340 V HN 0.789 nan 8.190 nan 0.000 0.427 341 I N 6.522 127.046 120.570 -0.076 0.000 2.396 341 I HA 0.505 4.674 4.170 -0.002 0.000 0.292 341 I C -0.240 175.858 176.117 -0.030 0.000 0.999 341 I CA -0.220 61.041 61.300 -0.065 0.000 1.310 341 I CB 0.837 38.775 38.000 -0.103 0.000 1.404 341 I HN 0.754 nan 8.210 nan 0.000 0.496 342 N N 5.599 124.293 118.700 -0.010 0.000 2.342 342 N HA 0.189 4.928 4.740 -0.002 0.000 0.293 342 N C -1.553 173.960 175.510 0.005 0.000 1.026 342 N CA -0.573 52.477 53.050 0.000 0.000 0.857 342 N CB 1.787 40.283 38.487 0.015 0.000 1.256 342 N HN 0.552 nan 8.380 nan 0.000 0.484 343 D N 2.263 122.659 120.400 -0.007 0.000 2.295 343 D HA 0.152 4.791 4.640 -0.002 0.000 0.248 343 D C -0.110 176.170 176.300 -0.032 0.000 1.154 343 D CA -0.266 53.723 54.000 -0.019 0.000 0.857 343 D CB 0.791 41.565 40.800 -0.043 0.000 1.117 343 D HN 0.374 nan 8.370 nan 0.000 0.468 344 L N 5.293 126.490 121.223 -0.043 0.000 2.796 344 L HA 0.316 4.655 4.340 -0.002 0.000 0.235 344 L C 0.635 177.467 176.870 -0.064 0.000 1.344 344 L CA -0.425 54.396 54.840 -0.032 0.000 1.245 344 L CB -0.500 41.563 42.059 0.006 0.000 1.556 344 L HN 0.464 nan 8.230 nan 0.000 0.423 345 R N -0.304 120.154 120.500 -0.069 0.000 3.322 345 R HA -0.167 4.172 4.340 -0.002 0.000 0.253 345 R C 0.512 176.744 176.300 -0.114 0.000 0.987 345 R CA 0.566 56.623 56.100 -0.072 0.000 0.666 345 R CB -1.746 28.530 30.300 -0.039 0.000 1.072 345 R HN 0.656 nan 8.270 nan 0.000 0.447 346 S N -1.812 113.761 115.700 -0.212 0.000 2.603 346 S HA 0.187 4.656 4.470 -0.002 0.000 0.268 346 S C 1.379 175.873 174.600 -0.177 0.000 1.317 346 S CA -0.195 57.801 58.200 -0.340 0.000 1.012 346 S CB 2.001 64.620 63.200 -0.967 0.000 0.926 346 S HN 0.275 nan 8.310 nan 0.000 0.539 347 S N 0.879 116.513 115.700 -0.111 0.000 2.356 347 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 347 S C 1.677 176.294 174.600 0.028 0.000 1.032 347 S CA 1.564 59.754 58.200 -0.017 0.000 1.005 347 S CB -0.838 62.373 63.200 0.019 0.000 0.867 347 S HN 0.844 nan 8.310 nan 0.000 0.449 348 N N 0.046 118.800 118.700 0.090 0.000 2.373 348 N HA 0.162 4.901 4.740 -0.002 0.000 0.181 348 N C 0.769 176.396 175.510 0.195 0.000 1.082 348 N CA 0.709 53.867 53.050 0.179 0.000 0.885 348 N CB 0.358 38.999 38.487 0.257 0.000 0.977 348 N HN 0.553 nan 8.380 nan 0.000 0.462 349 G N 0.473 109.324 108.800 0.085 0.000 2.760 349 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.246 349 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.246 349 G C -0.975 173.991 174.900 0.110 0.000 1.359 349 G CA -0.420 44.676 45.100 -0.007 0.000 0.861 349 G HN 0.084 nan 8.290 nan 0.000 0.541 350 V N 1.647 121.510 119.914 -0.086 0.000 2.604 350 V HA 0.631 4.750 4.120 -0.002 0.000 0.305 350 V C -0.324 175.636 176.094 -0.224 0.000 1.043 350 V CA -0.834 61.463 62.300 -0.004 0.000 0.888 350 V CB 1.926 33.779 31.823 0.049 0.000 0.995 350 V HN 0.820 nan 8.190 nan 0.000 0.429 351 H N 3.153 122.278 119.070 0.092 0.000 2.587 351 H HA 0.594 5.149 4.556 -0.001 0.000 0.325 351 H C -1.138 174.229 175.328 0.065 0.000 1.012 351 H CA -0.420 55.678 56.048 0.082 0.000 1.213 351 H CB 2.265 32.091 29.762 0.108 0.000 1.431 351 H HN 0.380 nan 8.280 nan 0.000 0.492 352 V N 4.210 124.194 119.914 0.116 0.000 2.495 352 V HA 0.047 4.165 4.120 -0.002 0.000 0.298 352 V C 0.306 176.427 176.094 0.044 0.000 1.031 352 V CA -0.800 61.539 62.300 0.066 0.000 0.871 352 V CB 1.695 33.533 31.823 0.025 0.000 0.988 352 V HN 0.811 nan 8.190 nan 0.000 0.432 353 Q N 5.113 124.903 119.800 -0.017 0.000 2.453 353 Q HA -0.232 4.106 4.340 -0.002 0.000 0.294 353 Q C 0.488 176.473 176.000 -0.025 0.000 1.295 353 Q CA 1.126 56.887 55.803 -0.069 0.000 0.853 353 Q CB -1.455 27.320 28.738 0.062 0.000 1.193 353 Q HN 1.149 nan 8.270 nan 0.000 0.461 354 H N -2.588 116.564 119.070 0.136 0.000 2.936 354 H HA -0.191 4.364 4.556 -0.001 0.000 0.276 354 H C 0.308 175.709 175.328 0.122 0.000 1.216 354 H CA 1.597 57.696 56.048 0.085 0.000 1.132 354 H CB -1.789 27.958 29.762 -0.025 0.000 1.303 354 H HN 0.781 nan 8.280 nan 0.000 0.370 355 E N -0.393 119.934 120.200 0.212 0.000 2.356 355 E HA 0.559 4.908 4.350 -0.002 0.000 0.275 355 E C -0.365 176.335 176.600 0.167 0.000 0.904 355 E CA -1.167 55.355 56.400 0.204 0.000 0.757 355 E CB 2.463 32.235 29.700 0.120 0.000 1.232 355 E HN 0.139 nan 8.360 nan 0.000 0.442 356 R N 2.825 123.401 120.500 0.125 0.000 2.449 356 R HA 0.154 4.492 4.340 -0.002 0.000 0.296 356 R C 0.294 176.528 176.300 -0.110 0.000 1.047 356 R CA -0.151 55.835 56.100 -0.189 0.000 1.018 356 R CB 0.149 30.354 30.300 -0.158 0.000 0.962 356 R HN 0.666 nan 8.270 nan 0.000 0.428 357 I N 2.647 123.133 120.570 -0.139 0.000 2.519 357 I HA 0.196 4.365 4.170 -0.002 0.000 0.287 357 I C 1.213 177.285 176.117 -0.075 0.000 1.047 357 I CA -0.540 60.715 61.300 -0.074 0.000 1.381 357 I CB 1.511 39.479 38.000 -0.054 0.000 1.417 357 I HN 0.735 nan 8.210 nan 0.000 0.540 358 R N 3.366 123.834 120.500 -0.054 0.000 2.090 358 R HA 0.077 4.416 4.340 -0.002 0.000 0.219 358 R C 1.149 177.426 176.300 -0.040 0.000 1.100 358 R CA 1.078 57.145 56.100 -0.055 0.000 0.991 358 R CB -0.468 29.793 30.300 -0.066 0.000 0.893 358 R HN 0.831 nan 8.270 nan 0.000 0.443 359 S N -0.046 115.640 115.700 -0.025 0.000 3.414 359 S HA 0.610 5.079 4.470 -0.002 0.000 0.193 359 S C 0.340 174.933 174.600 -0.012 0.000 0.825 359 S CA -0.104 58.090 58.200 -0.010 0.000 0.837 359 S CB 0.362 63.571 63.200 0.014 0.000 0.940 359 S HN 0.406 nan 8.310 nan 0.000 0.639 360 A N 0.277 123.093 122.820 -0.007 0.000 2.574 360 A HA 0.809 5.128 4.320 -0.002 0.000 0.297 360 A C -1.619 175.959 177.584 -0.011 0.000 1.062 360 A CA -0.584 51.447 52.037 -0.011 0.000 0.686 360 A CB 1.916 20.913 19.000 -0.005 0.000 1.285 360 A HN 0.865 nan 8.150 nan 0.000 0.403 361 V N 0.898 120.800 119.914 -0.021 0.000 2.841 361 V HA 0.624 4.743 4.120 -0.002 0.000 0.310 361 V C -0.048 176.028 176.094 -0.030 0.000 1.090 361 V CA -0.279 62.011 62.300 -0.018 0.000 0.930 361 V CB 2.425 34.239 31.823 -0.014 0.000 1.014 361 V HN 1.051 nan 8.190 nan 0.000 0.425 362 T N 7.177 121.723 114.554 -0.014 0.000 2.888 362 T HA 0.373 4.722 4.350 -0.002 0.000 0.301 362 T C -0.060 174.626 174.700 -0.023 0.000 1.001 362 T CA 0.225 62.319 62.100 -0.010 0.000 1.147 362 T CB 0.043 68.921 68.868 0.017 0.000 0.931 362 T HN 0.433 nan 8.240 nan 0.000 0.541 363 L N 4.426 125.604 121.223 -0.076 0.000 2.326 363 L HA 0.371 4.710 4.340 -0.002 0.000 0.278 363 L C 0.697 177.612 176.870 0.076 0.000 1.092 363 L CA -0.833 53.922 54.840 -0.143 0.000 0.810 363 L CB 0.502 42.148 42.059 -0.689 0.000 1.153 363 L HN 0.551 nan 8.230 nan 0.000 0.439 364 N N 1.108 119.898 118.700 0.150 0.000 2.456 364 N HA 0.128 4.867 4.740 -0.002 0.000 0.296 364 N C -0.810 174.911 175.510 0.350 0.000 1.102 364 N CA -0.677 52.510 53.050 0.229 0.000 0.924 364 N CB 1.384 39.961 38.487 0.150 0.000 1.186 364 N HN 0.496 nan 8.380 nan 0.000 0.492 365 D N 0.029 120.600 120.400 0.286 0.000 2.520 365 D HA 0.201 4.840 4.640 -0.002 0.000 0.243 365 D C 1.203 177.597 176.300 0.156 0.000 1.160 365 D CA 1.653 55.760 54.000 0.180 0.000 0.877 365 D CB 0.040 40.893 40.800 0.089 0.000 1.150 365 D HN 0.746 nan 8.370 nan 0.000 0.494 366 G N 3.249 112.136 108.800 0.146 0.000 2.176 366 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.232 366 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.232 366 G C 0.084 175.096 174.900 0.187 0.000 0.986 366 G CA 0.005 45.186 45.100 0.135 0.000 0.643 366 G HN 0.628 nan 8.290 nan 0.000 0.522 367 D N 0.799 121.345 120.400 0.244 0.000 2.488 367 D HA 0.222 4.861 4.640 -0.002 0.000 0.238 367 D C 0.680 177.104 176.300 0.208 0.000 1.138 367 D CA 0.168 54.293 54.000 0.208 0.000 0.873 367 D CB 0.240 41.146 40.800 0.177 0.000 1.183 367 D HN 0.358 nan 8.370 nan 0.000 0.458 368 H N 3.149 122.251 119.070 0.053 0.000 2.690 368 H HA 0.277 4.832 4.556 -0.002 0.000 0.314 368 H C -0.442 174.888 175.328 0.004 0.000 1.069 368 H CA -0.033 56.019 56.048 0.007 0.000 1.436 368 H CB 0.338 29.990 29.762 -0.183 0.000 1.462 368 H HN 0.301 nan 8.280 nan 0.000 0.511 369 I N 5.899 126.366 120.570 -0.172 0.000 2.436 369 I HA 0.315 4.483 4.170 -0.002 0.000 0.289 369 I C 0.074 176.195 176.117 0.007 0.000 1.010 369 I CA -0.627 60.675 61.300 0.003 0.000 1.098 369 I CB 1.978 40.019 38.000 0.068 0.000 1.266 369 I HN 0.374 nan 8.210 nan 0.000 0.434 370 R N 6.835 127.421 120.500 0.143 0.000 2.480 370 R HA 0.702 5.040 4.340 -0.002 0.000 0.306 370 R C -1.502 174.938 176.300 0.234 0.000 0.958 370 R CA -0.590 55.625 56.100 0.192 0.000 0.861 370 R CB 1.560 31.996 30.300 0.228 0.000 1.171 370 R HN 0.625 nan 8.270 nan 0.000 0.445 371 I N 5.727 126.417 120.570 0.201 0.000 2.420 371 I HA 0.174 4.343 4.170 -0.002 0.000 0.282 371 I C 0.536 176.709 176.117 0.094 0.000 1.019 371 I CA -0.552 60.791 61.300 0.072 0.000 1.130 371 I CB 1.249 39.161 38.000 -0.147 0.000 1.262 371 I HN 0.950 nan 8.210 nan 0.000 0.454 372 C N 3.779 123.152 119.300 0.121 0.000 2.297 372 C HA -0.305 4.153 4.460 -0.002 0.000 0.129 372 C C 1.641 176.671 174.990 0.066 0.000 0.960 372 C CA 0.954 60.040 59.018 0.113 0.000 0.971 372 C CB -1.101 26.712 27.740 0.121 0.000 3.216 372 C HN 0.776 nan 8.230 nan 0.000 1.035 373 D N 0.534 120.950 120.400 0.027 0.000 2.349 373 D HA 0.138 4.777 4.640 -0.002 0.000 0.214 373 D C 0.317 176.483 176.300 -0.222 0.000 1.063 373 D CA 0.478 54.416 54.000 -0.103 0.000 0.847 373 D CB -0.215 40.492 40.800 -0.154 0.000 0.933 373 D HN 0.647 nan 8.370 nan 0.000 0.513 374 H N 1.272 120.307 119.070 -0.059 0.000 2.562 374 H HA 0.349 4.904 4.556 -0.001 0.000 0.314 374 H C 0.129 175.299 175.328 -0.262 0.000 1.079 374 H CA 0.222 56.163 56.048 -0.178 0.000 1.349 374 H CB 1.229 30.950 29.762 -0.067 0.000 1.432 374 H HN 0.008 nan 8.280 nan 0.000 0.479 375 E N 3.128 123.086 120.200 -0.403 0.000 2.222 375 E HA 0.398 4.746 4.350 -0.002 0.000 0.267 375 E C -1.028 175.188 176.600 -0.640 0.000 0.884 375 E CA -0.595 55.582 56.400 -0.372 0.000 0.764 375 E CB 2.059 31.681 29.700 -0.130 0.000 1.169 375 E HN 0.315 nan 8.360 nan 0.000 0.413 376 F N -0.033 119.815 119.950 -0.171 0.000 2.588 376 F HA 0.363 4.889 4.527 -0.001 0.000 0.314 376 F C 0.169 175.924 175.800 -0.076 0.000 1.069 376 F CA -0.873 57.101 58.000 -0.043 0.000 0.931 376 F CB 2.145 41.158 39.000 0.022 0.000 1.260 376 F HN 0.131 nan 8.300 nan 0.000 0.465 377 T N 2.369 117.078 114.554 0.260 0.000 2.767 377 T HA 0.301 4.649 4.350 -0.002 0.000 0.288 377 T C -0.918 173.966 174.700 0.306 0.000 0.963 377 T CA -0.279 61.960 62.100 0.232 0.000 1.019 377 T CB 0.399 69.374 68.868 0.178 0.000 0.923 377 T HN 0.373 nan 8.240 nan 0.000 0.468 378 F N 3.729 123.751 119.950 0.120 0.000 2.438 378 F HA 0.354 4.880 4.527 -0.002 0.000 0.356 378 F C 0.199 176.054 175.800 0.091 0.000 1.099 378 F CA -0.464 57.582 58.000 0.076 0.000 1.185 378 F CB 0.505 39.511 39.000 0.011 0.000 1.115 378 F HN 0.446 nan 8.300 nan 0.000 0.526 379 Q N 7.229 126.657 119.800 -0.621 0.000 2.310 379 Q HA 0.354 4.693 4.340 -0.002 0.000 0.270 379 Q C 0.460 176.048 176.000 -0.687 0.000 1.025 379 Q CA -0.510 55.025 55.803 -0.446 0.000 0.772 379 Q CB 2.474 31.179 28.738 -0.056 0.000 1.253 379 Q HN 0.798 nan 8.270 nan 0.000 0.450 380 I N 0.185 120.443 120.570 -0.521 0.000 2.876 380 I HA -0.133 4.035 4.170 -0.002 0.000 0.264 380 I C 1.512 177.572 176.117 -0.096 0.000 1.204 380 I CA 0.853 61.953 61.300 -0.332 0.000 1.485 380 I CB 0.197 38.168 38.000 -0.049 0.000 1.103 380 I HN 0.502 nan 8.210 nan 0.000 0.446 381 S N 0.270 115.931 115.700 -0.065 0.000 2.540 381 S HA 0.413 4.881 4.470 -0.002 0.000 0.218 381 S C 0.998 175.603 174.600 0.008 0.000 0.977 381 S CA -0.303 57.894 58.200 -0.005 0.000 0.918 381 S CB 0.039 63.235 63.200 -0.006 0.000 0.806 381 S HN 0.216 nan 8.310 nan 0.000 0.496 382 A N 0.000 122.829 122.820 0.015 0.000 2.254 382 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 382 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 382 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486