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 2vjo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVAAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.534 174.700 -0.277 0.000 1.109 2 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 2 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 3 K N 1.757 121.897 120.400 -0.433 0.000 2.110 3 K HA 0.492 4.811 4.320 -0.001 0.000 0.263 3 K C -1.961 174.263 176.600 -0.628 0.000 0.975 3 K CA -2.428 53.318 56.287 -0.903 0.000 0.895 3 K CB 1.352 33.418 32.500 -0.723 0.000 1.060 3 K HN 0.266 nan 8.250 nan 0.000 0.448 4 P HA -0.116 nan 4.420 nan 0.000 0.216 4 P C 0.432 177.595 177.300 -0.228 0.000 1.150 4 P CA 1.213 64.090 63.100 -0.371 0.000 0.837 4 P CB 0.258 31.753 31.700 -0.341 0.000 0.786 5 L N -1.447 119.637 121.223 -0.232 0.000 2.818 5 L HA 0.198 4.537 4.340 -0.001 0.000 0.243 5 L C -0.047 176.755 176.870 -0.114 0.000 1.185 5 L CA -0.395 54.366 54.840 -0.131 0.000 0.988 5 L CB -0.406 41.598 42.059 -0.092 0.000 1.292 5 L HN -0.146 nan 8.230 nan 0.000 0.519 6 D N 1.537 121.852 120.400 -0.141 0.000 2.487 6 D HA 0.203 4.843 4.640 -0.001 0.000 0.243 6 D C 1.346 177.605 176.300 -0.069 0.000 1.154 6 D CA 1.404 55.341 54.000 -0.104 0.000 0.876 6 D CB 1.216 41.947 40.800 -0.116 0.000 1.161 6 D HN 0.350 nan 8.370 nan 0.000 0.478 7 G N 2.397 111.165 108.800 -0.053 0.000 2.184 7 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.264 7 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.264 7 G C 0.390 175.269 174.900 -0.035 0.000 0.975 7 G CA -0.336 44.741 45.100 -0.039 0.000 0.642 7 G HN 0.493 nan 8.290 nan 0.000 0.536 8 I N 1.829 122.375 120.570 -0.041 0.000 2.379 8 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 8 I C -0.110 175.986 176.117 -0.035 0.000 1.063 8 I CA -0.651 60.628 61.300 -0.036 0.000 1.351 8 I CB 0.490 38.467 38.000 -0.038 0.000 1.410 8 I HN 0.046 nan 8.210 nan 0.000 0.505 9 N N 6.483 125.164 118.700 -0.031 0.000 2.422 9 N HA 0.309 5.049 4.740 -0.001 0.000 0.266 9 N C -0.641 174.850 175.510 -0.031 0.000 1.007 9 N CA -0.282 52.748 53.050 -0.033 0.000 0.941 9 N CB 2.515 40.984 38.487 -0.030 0.000 1.115 9 N HN 0.209 nan 8.380 nan 0.000 0.492 10 V N 3.234 123.123 119.914 -0.042 0.000 2.357 10 V HA 0.244 4.364 4.120 -0.001 0.000 0.284 10 V C 0.008 176.059 176.094 -0.073 0.000 1.018 10 V CA -0.879 61.396 62.300 -0.042 0.000 0.841 10 V CB 1.553 33.352 31.823 -0.040 0.000 0.991 10 V HN 0.429 nan 8.190 nan 0.000 0.437 11 L N 4.653 125.833 121.223 -0.073 0.000 2.283 11 L HA 0.545 4.884 4.340 -0.001 0.000 0.287 11 L C -0.292 176.445 176.870 -0.221 0.000 1.073 11 L CA 0.365 55.099 54.840 -0.177 0.000 0.822 11 L CB 0.774 42.743 42.059 -0.151 0.000 1.186 11 L HN 0.705 nan 8.230 nan 0.000 0.436 12 D N 3.944 124.159 120.400 -0.308 0.000 2.460 12 D HA 0.188 4.828 4.640 -0.001 0.000 0.232 12 D C 0.208 176.337 176.300 -0.285 0.000 1.079 12 D CA -0.186 53.694 54.000 -0.200 0.000 0.864 12 D CB 0.346 41.077 40.800 -0.115 0.000 1.048 12 D HN 0.421 nan 8.370 nan 0.000 0.523 13 F N 1.005 120.892 119.950 -0.105 0.000 2.797 13 F HA 0.063 4.589 4.527 -0.001 0.000 0.302 13 F C 1.626 177.219 175.800 -0.344 0.000 1.130 13 F CA -0.072 57.830 58.000 -0.164 0.000 1.387 13 F CB -0.153 38.757 39.000 -0.150 0.000 1.107 13 F HN 0.216 nan 8.300 nan 0.000 0.577 14 T N -0.594 113.907 114.554 -0.089 0.000 2.898 14 T HA 0.312 4.661 4.350 -0.001 0.000 0.301 14 T C -0.324 174.378 174.700 0.003 0.000 1.049 14 T CA -0.401 61.639 62.100 -0.100 0.000 1.095 14 T CB 0.965 69.814 68.868 -0.033 0.000 0.976 14 T HN 0.340 nan 8.240 nan 0.000 0.539 15 H N -0.242 118.731 119.070 -0.162 0.000 2.990 15 H HA 0.697 5.252 4.556 -0.001 0.000 0.343 15 H C 0.430 175.665 175.328 -0.154 0.000 1.270 15 H CA -0.699 55.267 56.048 -0.138 0.000 1.118 15 H CB 0.301 29.990 29.762 -0.123 0.000 1.861 15 H HN 0.771 nan 8.280 nan 0.000 0.544 16 V N -0.713 119.007 119.914 -0.324 0.000 0.689 16 V HA -0.345 3.774 4.120 -0.001 0.000 0.092 16 V C 1.497 177.382 176.094 -0.347 0.000 0.799 16 V CA 3.003 65.068 62.300 -0.392 0.000 3.102 16 V CB -2.276 29.369 31.823 -0.296 0.000 0.201 16 V HN 1.279 nan 8.190 nan 0.000 0.113 17 A N -1.538 121.155 122.820 -0.210 0.000 1.964 17 A HA 0.742 5.061 4.320 -0.001 0.000 0.198 17 A C 1.880 179.497 177.584 0.055 0.000 1.599 17 A CA 1.896 53.796 52.037 -0.229 0.000 0.968 17 A CB -0.411 18.462 19.000 -0.212 0.000 1.029 17 A HN 2.058 nan 8.150 nan 0.000 0.508 18 A N 0.215 123.063 122.820 0.048 0.000 1.851 18 A HA 0.125 4.444 4.320 -0.001 0.000 0.216 18 A C 2.341 179.967 177.584 0.071 0.000 1.195 18 A CA 2.269 54.351 52.037 0.075 0.000 0.622 18 A CB -1.473 17.544 19.000 0.030 0.000 0.831 18 A HN 0.834 nan 8.150 nan 0.000 0.444 19 G N -0.303 108.517 108.800 0.033 0.000 2.404 19 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.215 19 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.215 19 G C -0.260 174.659 174.900 0.032 0.000 1.174 19 G CA 1.220 46.332 45.100 0.021 0.000 0.780 19 G HN 0.488 nan 8.290 nan 0.000 0.537 20 P HA -0.098 nan 4.420 nan 0.000 0.216 20 P C 2.256 179.609 177.300 0.088 0.000 1.153 20 P CA 2.087 65.225 63.100 0.064 0.000 0.858 20 P CB -0.152 31.599 31.700 0.085 0.000 0.789 21 A N -0.871 122.071 122.820 0.204 0.000 1.892 21 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 21 A C 2.519 180.095 177.584 -0.015 0.000 1.188 21 A CA 2.099 54.192 52.037 0.093 0.000 0.631 21 A CB -1.895 17.215 19.000 0.184 0.000 0.822 21 A HN 0.322 nan 8.150 nan 0.000 0.447 22 C N -0.252 119.063 119.300 0.025 0.000 2.388 22 C HA -0.166 4.294 4.460 -0.001 0.000 0.277 22 C C 3.265 178.238 174.990 -0.029 0.000 1.210 22 C CA 2.699 61.723 59.018 0.010 0.000 1.743 22 C CB -1.521 26.233 27.740 0.023 0.000 2.047 22 C HN 0.768 nan 8.230 nan 0.000 0.458 23 T N -1.396 113.135 114.554 -0.039 0.000 2.857 23 T HA -0.221 4.128 4.350 -0.001 0.000 0.266 23 T C 1.902 176.532 174.700 -0.117 0.000 1.048 23 T CA 1.824 63.889 62.100 -0.059 0.000 1.139 23 T CB -0.730 68.110 68.868 -0.047 0.000 0.874 23 T HN 0.814 nan 8.240 nan 0.000 0.455 24 Q N -0.087 119.600 119.800 -0.188 0.000 2.061 24 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 24 Q C 2.322 177.970 176.000 -0.587 0.000 0.984 24 Q CA 1.649 57.218 55.803 -0.389 0.000 0.846 24 Q CB -0.265 28.186 28.738 -0.478 0.000 0.902 24 Q HN 0.463 nan 8.270 nan 0.000 0.421 25 M N -0.114 119.239 119.600 -0.412 0.000 2.229 25 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 25 M C 1.763 178.073 176.300 0.017 0.000 1.063 25 M CA 1.556 56.717 55.300 -0.232 0.000 1.114 25 M CB -0.068 32.524 32.600 -0.012 0.000 1.387 25 M HN 0.288 nan 8.290 nan 0.000 0.420 26 M N -1.433 118.158 119.600 -0.015 0.000 2.132 26 M HA -0.049 4.431 4.480 -0.001 0.000 0.263 26 M C 2.122 178.441 176.300 0.031 0.000 1.065 26 M CA 1.609 56.920 55.300 0.017 0.000 1.122 26 M CB -1.064 31.529 32.600 -0.012 0.000 1.365 26 M HN 0.456 nan 8.290 nan 0.000 0.411 27 G N -0.023 108.778 108.800 0.003 0.000 2.422 27 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 27 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 27 G C 1.183 176.224 174.900 0.235 0.000 1.146 27 G CA 0.490 45.628 45.100 0.064 0.000 0.769 27 G HN 0.268 nan 8.290 nan 0.000 0.547 28 F N 0.737 120.713 119.950 0.043 0.000 2.216 28 F HA 0.133 4.659 4.527 -0.001 0.000 0.300 28 F C 2.305 178.179 175.800 0.123 0.000 1.085 28 F CA 0.128 58.176 58.000 0.081 0.000 1.326 28 F CB -0.432 38.629 39.000 0.102 0.000 1.027 28 F HN 0.064 nan 8.300 nan 0.000 0.497 29 L N -1.031 120.362 121.223 0.283 0.000 2.629 29 L HA 0.254 4.594 4.340 -0.001 0.000 0.230 29 L C 1.597 178.402 176.870 -0.109 0.000 1.151 29 L CA 0.759 55.658 54.840 0.099 0.000 0.924 29 L CB -0.719 41.388 42.059 0.079 0.000 1.137 29 L HN 0.375 nan 8.230 nan 0.000 0.457 30 G N -0.187 108.595 108.800 -0.029 0.000 2.201 30 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.212 30 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.212 30 G C 0.477 175.342 174.900 -0.058 0.000 0.994 30 G CA -0.098 44.952 45.100 -0.083 0.000 0.644 30 G HN 0.461 nan 8.290 nan 0.000 0.508 31 A N 0.240 123.038 122.820 -0.037 0.000 2.445 31 A HA 0.528 4.848 4.320 -0.001 0.000 0.242 31 A C 0.423 177.988 177.584 -0.032 0.000 1.075 31 A CA 0.144 52.159 52.037 -0.037 0.000 0.777 31 A CB 0.168 19.149 19.000 -0.031 0.000 1.013 31 A HN 0.375 nan 8.150 nan 0.000 0.493 32 N N 1.371 120.047 118.700 -0.040 0.000 2.439 32 N HA 0.315 5.055 4.740 -0.001 0.000 0.243 32 N C -1.021 174.456 175.510 -0.055 0.000 1.088 32 N CA -0.019 53.003 53.050 -0.046 0.000 0.940 32 N CB 1.190 39.650 38.487 -0.046 0.000 1.180 32 N HN 0.296 nan 8.380 nan 0.000 0.505 33 V N 3.953 123.831 119.914 -0.061 0.000 2.350 33 V HA 0.411 4.531 4.120 -0.001 0.000 0.276 33 V C 0.555 176.593 176.094 -0.092 0.000 1.028 33 V CA -0.663 61.594 62.300 -0.071 0.000 0.860 33 V CB 0.879 32.664 31.823 -0.062 0.000 0.990 33 V HN 0.411 nan 8.190 nan 0.000 0.453 34 I N 4.943 125.451 120.570 -0.104 0.000 2.328 34 I HA 0.411 4.581 4.170 -0.001 0.000 0.287 34 I C 0.205 176.238 176.117 -0.139 0.000 1.012 34 I CA -0.406 60.824 61.300 -0.116 0.000 1.195 34 I CB 1.236 39.167 38.000 -0.114 0.000 1.350 34 I HN 0.518 nan 8.210 nan 0.000 0.464 35 K N 7.349 127.689 120.400 -0.099 0.000 2.253 35 K HA 0.466 4.785 4.320 -0.001 0.000 0.277 35 K C -0.704 175.839 176.600 -0.095 0.000 1.053 35 K CA -0.677 55.555 56.287 -0.091 0.000 0.892 35 K CB 0.751 33.245 32.500 -0.011 0.000 1.102 35 K HN 0.474 nan 8.250 nan 0.000 0.469 36 I N 4.288 124.751 120.570 -0.178 0.000 2.471 36 I HA 0.064 4.233 4.170 -0.001 0.000 0.286 36 I C 0.229 176.329 176.117 -0.028 0.000 1.079 36 I CA 0.386 61.608 61.300 -0.130 0.000 1.398 36 I CB 0.889 38.756 38.000 -0.222 0.000 1.403 36 I HN 0.540 nan 8.210 nan 0.000 0.530 37 E N 5.183 125.383 120.200 -0.000 0.000 2.336 37 E HA 0.464 4.814 4.350 -0.001 0.000 0.267 37 E C -0.604 176.007 176.600 0.018 0.000 0.906 37 E CA -1.271 55.140 56.400 0.019 0.000 0.781 37 E CB 1.901 31.607 29.700 0.010 0.000 1.261 37 E HN 0.400 nan 8.360 nan 0.000 0.436 38 R N 1.623 122.135 120.500 0.020 0.000 2.537 38 R HA 0.074 4.414 4.340 -0.001 0.000 0.280 38 R C -0.093 176.201 176.300 -0.009 0.000 1.058 38 R CA -0.015 56.092 56.100 0.012 0.000 1.057 38 R CB 0.475 30.785 30.300 0.015 0.000 0.973 38 R HN 0.396 nan 8.270 nan 0.000 0.438 39 R N 1.973 122.467 120.500 -0.009 0.000 2.585 39 R HA -0.043 4.297 4.340 -0.001 0.000 0.275 39 R C 1.149 177.438 176.300 -0.018 0.000 1.018 39 R CA 1.288 57.379 56.100 -0.015 0.000 1.072 39 R CB 0.407 30.699 30.300 -0.012 0.000 0.953 39 R HN 1.036 nan 8.270 nan 0.000 0.419 40 G N 1.036 109.822 108.800 -0.023 0.000 2.708 40 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.229 40 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.229 40 G C 0.860 175.733 174.900 -0.044 0.000 1.236 40 G CA 0.682 45.767 45.100 -0.026 0.000 0.749 40 G HN 0.661 nan 8.290 nan 0.000 0.515 41 S N 0.116 115.785 115.700 -0.051 0.000 2.564 41 S HA 0.507 4.976 4.470 -0.001 0.000 0.231 41 S C 2.136 176.666 174.600 -0.116 0.000 1.067 41 S CA 1.329 59.482 58.200 -0.078 0.000 0.908 41 S CB 0.492 63.654 63.200 -0.062 0.000 0.809 41 S HN 2.619 nan 8.310 nan 0.000 0.491 42 G N 2.284 111.032 108.800 -0.087 0.000 2.601 42 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.252 42 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.252 42 G C -0.681 174.162 174.900 -0.096 0.000 1.294 42 G CA 0.030 45.075 45.100 -0.091 0.000 0.912 42 G HN 0.562 nan 8.290 nan 0.000 0.574 43 D N 1.336 121.687 120.400 -0.082 0.000 2.531 43 D HA 0.147 4.787 4.640 -0.001 0.000 0.239 43 D C 2.126 178.273 176.300 -0.255 0.000 1.144 43 D CA 0.532 54.489 54.000 -0.071 0.000 0.869 43 D CB 0.326 41.165 40.800 0.065 0.000 1.160 43 D HN 0.622 nan 8.370 nan 0.000 0.484 44 M N 2.117 121.480 119.600 -0.395 0.000 2.446 44 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 44 M C 1.446 177.065 176.300 -1.134 0.000 1.066 44 M CA 1.564 56.399 55.300 -0.775 0.000 1.087 44 M CB -0.842 31.194 32.600 -0.940 0.000 1.406 44 M HN 0.319 nan 8.290 nan 0.000 0.459 45 T N -1.303 112.758 114.554 -0.821 0.000 2.962 45 T HA -0.042 4.308 4.350 -0.001 0.000 0.270 45 T C 1.803 176.392 174.700 -0.185 0.000 1.088 45 T CA 1.090 62.832 62.100 -0.598 0.000 1.127 45 T CB -0.476 67.982 68.868 -0.683 0.000 0.883 45 T HN 0.562 nan 8.240 nan 0.000 0.493 46 R N 1.040 121.401 120.500 -0.232 0.000 2.105 46 R HA 0.013 4.353 4.340 -0.001 0.000 0.239 46 R C 2.482 178.725 176.300 -0.096 0.000 1.135 46 R CA 1.421 57.383 56.100 -0.229 0.000 0.967 46 R CB -0.475 29.550 30.300 -0.458 0.000 0.861 46 R HN 0.560 nan 8.270 nan 0.000 0.442 47 G N -1.306 107.431 108.800 -0.105 0.000 3.453 47 G HA2 0.019 3.978 3.960 -0.001 0.000 0.263 47 G HA3 0.019 3.978 3.960 -0.001 0.000 0.263 47 G C -0.741 174.297 174.900 0.230 0.000 1.060 47 G CA -0.534 44.580 45.100 0.023 0.000 0.793 47 G HN 0.048 nan 8.290 nan 0.000 0.532 48 W N 0.621 121.942 121.300 0.035 0.000 2.361 48 W HA 0.591 5.251 4.660 -0.001 0.000 0.309 48 W C 0.638 177.237 176.519 0.134 0.000 1.122 48 W CA -1.561 55.834 57.345 0.083 0.000 1.208 48 W CB 0.319 29.847 29.460 0.113 0.000 1.246 48 W HN -0.038 nan 8.180 nan 0.000 0.490 49 L N 2.531 123.916 121.223 0.271 0.000 3.597 49 L HA -0.310 4.030 4.340 -0.001 0.000 0.440 49 L C 0.576 177.539 176.870 0.155 0.000 1.277 49 L CA 0.312 55.249 54.840 0.162 0.000 0.852 49 L CB -1.660 40.482 42.059 0.137 0.000 1.708 49 L HN 0.497 nan 8.230 nan 0.000 0.885 50 Q N 1.035 120.919 119.800 0.141 0.000 2.364 50 Q HA 0.045 4.385 4.340 -0.001 0.000 0.267 50 Q C 1.337 177.385 176.000 0.080 0.000 0.999 50 Q CA 0.520 56.388 55.803 0.109 0.000 0.886 50 Q CB 0.710 29.501 28.738 0.089 0.000 1.243 50 Q HN 0.394 nan 8.270 nan 0.000 0.415 51 D N 1.114 121.558 120.400 0.073 0.000 2.366 51 D HA 0.024 4.663 4.640 -0.001 0.000 0.205 51 D C -0.248 176.083 176.300 0.050 0.000 1.022 51 D CA 0.437 54.472 54.000 0.058 0.000 0.868 51 D CB 0.633 41.469 40.800 0.060 0.000 0.953 51 D HN 0.209 nan 8.370 nan 0.000 0.514 52 K N 1.048 121.479 120.400 0.052 0.000 2.443 52 K HA 0.426 4.745 4.320 -0.001 0.000 0.252 52 K C -2.884 173.740 176.600 0.040 0.000 0.933 52 K CA -1.972 54.341 56.287 0.043 0.000 0.792 52 K CB 2.760 35.286 32.500 0.043 0.000 1.185 52 K HN -0.196 nan 8.250 nan 0.000 0.425 53 P HA 0.025 nan 4.420 nan 0.000 0.264 53 P C -0.433 176.881 177.300 0.023 0.000 1.193 53 P CA 0.212 63.329 63.100 0.028 0.000 0.763 53 P CB 0.362 32.076 31.700 0.024 0.000 0.810 54 N N -0.605 118.105 118.700 0.018 0.000 2.828 54 N HA -0.123 4.616 4.740 -0.001 0.000 0.248 54 N C -0.784 174.729 175.510 0.005 0.000 1.044 54 N CA 0.725 53.779 53.050 0.007 0.000 0.851 54 N CB -1.186 37.304 38.487 0.005 0.000 1.136 54 N HN 0.180 nan 8.380 nan 0.000 0.572 55 V N 1.418 121.342 119.914 0.017 0.000 2.459 55 V HA 0.219 4.339 4.120 -0.001 0.000 0.295 55 V C 0.263 176.370 176.094 0.023 0.000 1.029 55 V CA -0.926 61.388 62.300 0.023 0.000 0.874 55 V CB 1.979 33.827 31.823 0.040 0.000 0.985 55 V HN 0.001 nan 8.190 nan 0.000 0.438 56 D N 3.181 123.584 120.400 0.004 0.000 2.648 56 D HA 0.004 4.644 4.640 -0.001 0.000 0.229 56 D C 0.770 177.130 176.300 0.101 0.000 1.119 56 D CA 0.489 54.492 54.000 0.005 0.000 0.850 56 D CB 0.765 41.563 40.800 -0.002 0.000 1.169 56 D HN 0.758 nan 8.370 nan 0.000 0.489 57 S N 1.894 117.675 115.700 0.135 0.000 2.608 57 S HA 0.110 4.580 4.470 -0.001 0.000 0.261 57 S C 1.612 176.327 174.600 0.192 0.000 1.314 57 S CA -0.754 57.549 58.200 0.172 0.000 0.992 57 S CB 0.776 64.112 63.200 0.226 0.000 0.935 57 S HN 0.459 nan 8.310 nan 0.000 0.564 58 L N 0.337 121.647 121.223 0.145 0.000 2.191 58 L HA -0.072 4.268 4.340 -0.001 0.000 0.212 58 L C 2.274 179.285 176.870 0.235 0.000 1.103 58 L CA 1.326 56.219 54.840 0.089 0.000 0.769 58 L CB -0.580 41.518 42.059 0.065 0.000 0.908 58 L HN 0.840 nan 8.230 nan 0.000 0.438 59 Y N -0.546 119.852 120.300 0.163 0.000 2.165 59 Y HA -0.382 4.167 4.550 -0.001 0.000 0.286 59 Y C 2.522 178.563 175.900 0.235 0.000 1.155 59 Y CA 1.444 59.669 58.100 0.208 0.000 1.164 59 Y CB -0.002 38.565 38.460 0.178 0.000 0.978 59 Y HN 0.182 nan 8.280 nan 0.000 0.513 60 F N 0.807 120.881 119.950 0.206 0.000 2.149 60 F HA -0.177 4.349 4.527 -0.001 0.000 0.294 60 F C 2.683 178.564 175.800 0.136 0.000 1.095 60 F CA 1.910 59.959 58.000 0.083 0.000 1.276 60 F CB -0.700 38.297 39.000 -0.004 0.000 1.023 60 F HN 0.016 nan 8.300 nan 0.000 0.480 61 T N -1.333 113.234 114.554 0.022 0.000 2.867 61 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 61 T C 1.813 176.466 174.700 -0.079 0.000 1.057 61 T CA 1.522 63.539 62.100 -0.139 0.000 1.136 61 T CB -0.594 68.136 68.868 -0.229 0.000 0.874 61 T HN 0.391 nan 8.240 nan 0.000 0.466 62 M N -0.491 119.124 119.600 0.025 0.000 2.619 62 M HA 0.285 4.765 4.480 -0.001 0.000 0.251 62 M C 0.631 176.878 176.300 -0.090 0.000 1.106 62 M CA 0.874 56.216 55.300 0.070 0.000 1.086 62 M CB -0.080 32.576 32.600 0.092 0.000 1.465 62 M HN 0.218 nan 8.290 nan 0.000 0.506 63 F N -0.703 119.198 119.950 -0.082 0.000 2.706 63 F HA 0.226 4.752 4.527 -0.001 0.000 0.313 63 F C 1.038 176.688 175.800 -0.251 0.000 1.096 63 F CA -0.002 57.925 58.000 -0.121 0.000 1.219 63 F CB 0.412 39.384 39.000 -0.045 0.000 1.051 63 F HN 0.105 nan 8.300 nan 0.000 0.568 64 N N -0.963 117.599 118.700 -0.230 0.000 2.307 64 N HA 0.135 4.874 4.740 -0.001 0.000 0.248 64 N C -0.563 174.828 175.510 -0.199 0.000 1.322 64 N CA 0.105 52.935 53.050 -0.367 0.000 0.861 64 N CB 0.514 38.427 38.487 -0.956 0.000 1.303 64 N HN 0.010 nan 8.380 nan 0.000 0.498 65 C N 1.183 120.459 119.300 -0.040 0.000 2.700 65 C HA 0.110 4.570 4.460 -0.001 0.000 0.397 65 C C 1.352 176.415 174.990 0.123 0.000 1.301 65 C CA 0.141 59.229 59.018 0.117 0.000 2.219 65 C CB -0.527 27.386 27.740 0.289 0.000 2.699 65 C HN 0.576 nan 8.230 nan 0.000 0.669 66 N N 0.280 119.069 118.700 0.149 0.000 2.735 66 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 66 N C -1.011 174.515 175.510 0.027 0.000 1.083 66 N CA 1.192 54.313 53.050 0.118 0.000 0.703 66 N CB -0.934 37.698 38.487 0.243 0.000 1.005 66 N HN 0.720 nan 8.380 nan 0.000 0.550 67 K N -0.072 120.326 120.400 -0.003 0.000 2.477 67 K HA 0.518 4.838 4.320 -0.001 0.000 0.255 67 K C -0.234 176.310 176.600 -0.094 0.000 0.952 67 K CA -0.792 55.467 56.287 -0.047 0.000 0.826 67 K CB 2.357 34.835 32.500 -0.036 0.000 1.331 67 K HN -0.006 nan 8.250 nan 0.000 0.437 68 R N 0.362 120.752 120.500 -0.183 0.000 2.668 68 R HA 0.402 4.742 4.340 -0.001 0.000 0.279 68 R C -0.605 175.680 176.300 -0.025 0.000 0.976 68 R CA -0.747 55.139 56.100 -0.356 0.000 0.978 68 R CB 1.972 31.908 30.300 -0.606 0.000 1.133 68 R HN 0.434 nan 8.270 nan 0.000 0.484 69 S N 1.948 117.778 115.700 0.217 0.000 2.478 69 S HA 0.500 4.969 4.470 -0.001 0.000 0.312 69 S C -0.811 173.873 174.600 0.139 0.000 1.094 69 S CA -0.739 57.568 58.200 0.177 0.000 1.081 69 S CB 0.654 63.977 63.200 0.206 0.000 1.007 69 S HN 0.526 nan 8.310 nan 0.000 0.475 70 I N 3.860 124.462 120.570 0.052 0.000 2.466 70 I HA 0.484 4.654 4.170 -0.001 0.000 0.289 70 I C -0.447 175.667 176.117 -0.004 0.000 1.026 70 I CA -0.575 60.739 61.300 0.022 0.000 1.078 70 I CB 1.537 39.534 38.000 -0.005 0.000 1.249 70 I HN 0.635 nan 8.210 nan 0.000 0.429 71 E N 6.484 126.678 120.200 -0.010 0.000 2.354 71 E HA 0.454 4.803 4.350 -0.001 0.000 0.269 71 E C -1.323 175.255 176.600 -0.037 0.000 1.036 71 E CA -0.338 56.049 56.400 -0.023 0.000 0.876 71 E CB 1.706 31.391 29.700 -0.026 0.000 1.009 71 E HN 0.379 nan 8.360 nan 0.000 0.416 72 L N 2.915 124.125 121.223 -0.022 0.000 2.588 72 L HA 0.192 4.532 4.340 -0.001 0.000 0.263 72 L C -1.635 175.238 176.870 0.005 0.000 0.935 72 L CA -0.499 54.331 54.840 -0.015 0.000 0.891 72 L CB 2.009 44.062 42.059 -0.010 0.000 1.318 72 L HN 0.365 nan 8.230 nan 0.000 0.409 73 D N 5.018 125.419 120.400 0.000 0.000 2.393 73 D HA 0.229 4.869 4.640 -0.001 0.000 0.232 73 D C 0.933 177.249 176.300 0.026 0.000 1.192 73 D CA -0.044 53.962 54.000 0.009 0.000 0.882 73 D CB 0.972 41.772 40.800 0.000 0.000 1.038 73 D HN 0.603 nan 8.370 nan 0.000 0.499 74 M N 2.633 122.255 119.600 0.037 0.000 2.394 74 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 74 M C 1.365 177.703 176.300 0.063 0.000 1.073 74 M CA 0.860 56.202 55.300 0.069 0.000 1.111 74 M CB 0.039 32.685 32.600 0.076 0.000 1.401 74 M HN 0.264 nan 8.290 nan 0.000 0.448 75 K N 0.704 121.117 120.400 0.021 0.000 2.684 75 K HA 0.143 4.463 4.320 -0.001 0.000 0.215 75 K C -0.070 176.536 176.600 0.010 0.000 1.073 75 K CA -0.083 56.209 56.287 0.009 0.000 1.197 75 K CB -0.480 32.010 32.500 -0.018 0.000 0.955 75 K HN 0.095 nan 8.250 nan 0.000 0.473 76 T N -2.465 112.103 114.554 0.024 0.000 2.885 76 T HA 0.323 4.673 4.350 -0.001 0.000 0.285 76 T C -1.873 172.846 174.700 0.031 0.000 1.019 76 T CA -2.140 59.971 62.100 0.019 0.000 1.010 76 T CB 1.932 70.809 68.868 0.015 0.000 1.022 76 T HN -0.201 nan 8.240 nan 0.000 0.466 77 P HA -0.128 nan 4.420 nan 0.000 0.216 77 P C 0.966 178.292 177.300 0.044 0.000 1.153 77 P CA 1.305 64.421 63.100 0.026 0.000 0.858 77 P CB 0.200 31.908 31.700 0.012 0.000 0.789 78 E N -0.283 119.938 120.200 0.035 0.000 2.150 78 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 78 E C 2.380 179.010 176.600 0.050 0.000 0.985 78 E CA 1.408 57.830 56.400 0.036 0.000 0.814 78 E CB -1.241 28.470 29.700 0.020 0.000 0.752 78 E HN 0.284 nan 8.360 nan 0.000 0.466 79 G N 1.127 109.960 108.800 0.054 0.000 2.404 79 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.215 79 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.215 79 G C 1.379 176.359 174.900 0.134 0.000 1.174 79 G CA 0.759 45.902 45.100 0.071 0.000 0.780 79 G HN 0.155 nan 8.290 nan 0.000 0.537 80 K N 0.291 120.801 120.400 0.183 0.000 2.097 80 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 80 K C 2.385 179.172 176.600 0.312 0.000 1.049 80 K CA 1.153 57.642 56.287 0.336 0.000 0.933 80 K CB -0.113 32.521 32.500 0.224 0.000 0.717 80 K HN 0.406 nan 8.250 nan 0.000 0.442 81 E N 1.528 121.832 120.200 0.174 0.000 2.058 81 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 81 E C 1.971 178.643 176.600 0.120 0.000 0.997 81 E CA 1.300 57.780 56.400 0.133 0.000 0.801 81 E CB -0.106 29.642 29.700 0.080 0.000 0.746 81 E HN 0.290 nan 8.360 nan 0.000 0.450 82 L N 0.344 121.622 121.223 0.092 0.000 2.093 82 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 82 L C 2.779 179.680 176.870 0.051 0.000 1.085 82 L CA 0.386 55.259 54.840 0.055 0.000 0.755 82 L CB -0.351 41.725 42.059 0.028 0.000 0.904 82 L HN 0.198 nan 8.230 nan 0.000 0.435 83 L N 0.061 121.329 121.223 0.075 0.000 2.042 83 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 83 L C 2.459 179.350 176.870 0.035 0.000 1.076 83 L CA 1.775 56.617 54.840 0.004 0.000 0.749 83 L CB -0.600 41.408 42.059 -0.084 0.000 0.893 83 L HN 0.250 nan 8.230 nan 0.000 0.432 84 E N -1.344 118.971 120.200 0.191 0.000 2.110 84 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 84 E C 2.133 178.785 176.600 0.086 0.000 0.988 84 E CA 1.182 57.706 56.400 0.206 0.000 0.804 84 E CB -0.094 29.759 29.700 0.255 0.000 0.745 84 E HN 0.619 nan 8.360 nan 0.000 0.458 85 Q N -0.109 119.729 119.800 0.063 0.000 2.079 85 Q HA -0.087 4.252 4.340 -0.001 0.000 0.200 85 Q C 2.126 178.133 176.000 0.011 0.000 0.974 85 Q CA 1.198 57.019 55.803 0.031 0.000 0.840 85 Q CB 0.005 28.759 28.738 0.026 0.000 0.898 85 Q HN 0.338 nan 8.270 nan 0.000 0.430 86 M N -0.213 119.388 119.600 0.001 0.000 2.254 86 M HA -0.080 4.400 4.480 -0.001 0.000 0.265 86 M C 1.975 178.266 176.300 -0.015 0.000 1.066 86 M CA 1.037 56.323 55.300 -0.023 0.000 1.123 86 M CB -0.070 32.495 32.600 -0.058 0.000 1.388 86 M HN 0.184 nan 8.290 nan 0.000 0.425 87 I N 0.462 121.034 120.570 0.003 0.000 2.286 87 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 87 I C 2.146 178.273 176.117 0.015 0.000 1.115 87 I CA 1.452 62.766 61.300 0.024 0.000 1.392 87 I CB -0.296 37.732 38.000 0.045 0.000 1.065 87 I HN 0.255 nan 8.210 nan 0.000 0.418 88 K N 0.418 120.821 120.400 0.006 0.000 2.288 88 K HA -0.083 4.236 4.320 -0.001 0.000 0.201 88 K C 1.912 178.509 176.600 -0.005 0.000 1.048 88 K CA 0.743 57.028 56.287 -0.003 0.000 0.956 88 K CB 0.115 32.611 32.500 -0.007 0.000 0.746 88 K HN 0.168 nan 8.250 nan 0.000 0.461 89 K N 0.287 120.683 120.400 -0.006 0.000 2.243 89 K HA 0.107 4.427 4.320 -0.001 0.000 0.201 89 K C 0.808 177.401 176.600 -0.011 0.000 1.051 89 K CA 0.258 56.539 56.287 -0.011 0.000 0.970 89 K CB 0.201 32.692 32.500 -0.015 0.000 0.755 89 K HN 0.045 nan 8.250 nan 0.000 0.465 90 A N 1.805 124.621 122.820 -0.006 0.000 2.322 90 A HA 0.147 4.467 4.320 -0.001 0.000 0.269 90 A C 0.420 178.008 177.584 0.006 0.000 1.094 90 A CA -0.318 51.717 52.037 -0.004 0.000 0.807 90 A CB 0.487 19.489 19.000 0.003 0.000 1.047 90 A HN 0.069 nan 8.150 nan 0.000 0.487 91 D N -0.257 120.143 120.400 0.000 0.000 2.324 91 D HA 0.145 4.785 4.640 -0.001 0.000 0.212 91 D C -0.257 176.054 176.300 0.018 0.000 0.984 91 D CA 1.191 55.192 54.000 0.002 0.000 0.885 91 D CB 0.584 41.374 40.800 -0.017 0.000 0.996 91 D HN 0.243 nan 8.370 nan 0.000 0.505 92 V N 1.695 121.621 119.914 0.020 0.000 2.686 92 V HA 0.340 4.459 4.120 -0.001 0.000 0.306 92 V C -0.414 175.714 176.094 0.057 0.000 1.065 92 V CA -0.555 61.765 62.300 0.033 0.000 0.894 92 V CB 2.329 34.158 31.823 0.010 0.000 1.004 92 V HN -0.060 nan 8.190 nan 0.000 0.424 93 M N 4.561 124.221 119.600 0.101 0.000 2.149 93 M HA 0.615 5.094 4.480 -0.001 0.000 0.342 93 M C -1.072 175.320 176.300 0.153 0.000 1.068 93 M CA -0.601 54.807 55.300 0.180 0.000 0.991 93 M CB 1.867 34.614 32.600 0.245 0.000 1.596 93 M HN 0.450 nan 8.290 nan 0.000 0.439 94 V N 3.020 123.041 119.914 0.178 0.000 2.495 94 V HA 0.608 4.727 4.120 -0.001 0.000 0.298 94 V C -0.645 175.536 176.094 0.145 0.000 1.031 94 V CA -0.616 61.748 62.300 0.106 0.000 0.871 94 V CB 1.710 33.557 31.823 0.041 0.000 0.988 94 V HN 0.894 nan 8.190 nan 0.000 0.432 95 E N 2.993 123.204 120.200 0.018 0.000 2.366 95 E HA 0.520 4.870 4.350 -0.001 0.000 0.278 95 E C -0.808 175.691 176.600 -0.168 0.000 0.923 95 E CA -0.896 55.423 56.400 -0.135 0.000 0.761 95 E CB 1.755 31.345 29.700 -0.183 0.000 1.231 95 E HN 0.546 nan 8.360 nan 0.000 0.443 96 N N 2.520 121.036 118.700 -0.306 0.000 2.622 96 N HA 0.172 4.912 4.740 -0.001 0.000 0.304 96 N C -1.208 174.245 175.510 -0.095 0.000 1.844 96 N CA -0.429 52.540 53.050 -0.136 0.000 0.886 96 N CB -0.188 38.270 38.487 -0.048 0.000 1.366 96 N HN 0.318 nan 8.380 nan 0.000 0.491 97 F N 0.901 120.865 119.950 0.022 0.000 2.390 97 F HA 0.449 4.975 4.527 -0.001 0.000 0.307 97 F C 2.044 177.860 175.800 0.026 0.000 1.227 97 F CA -0.277 57.731 58.000 0.013 0.000 1.179 97 F CB 0.395 39.356 39.000 -0.064 0.000 1.280 97 F HN 0.065 nan 8.300 nan 0.000 0.548 98 G N 0.216 109.173 108.800 0.262 0.000 2.664 98 G HA2 0.265 4.225 3.960 -0.001 0.000 0.242 98 G HA3 0.265 4.225 3.960 -0.001 0.000 0.242 98 G C -2.706 172.261 174.900 0.112 0.000 1.225 98 G CA -1.085 44.095 45.100 0.134 0.000 0.849 98 G HN 0.285 nan 8.290 nan 0.000 0.581 99 P HA 0.170 nan 4.420 nan 0.000 0.261 99 P C 0.966 178.303 177.300 0.062 0.000 1.183 99 P CA 1.489 64.632 63.100 0.072 0.000 0.761 99 P CB 0.761 32.506 31.700 0.076 0.000 0.785 100 G N 3.181 112.015 108.800 0.056 0.000 2.184 100 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.264 100 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.264 100 G C 1.196 176.102 174.900 0.011 0.000 0.975 100 G CA 0.481 45.603 45.100 0.036 0.000 0.642 100 G HN 0.660 nan 8.290 nan 0.000 0.536 101 A N -0.403 122.421 122.820 0.007 0.000 1.933 101 A HA 0.298 4.618 4.320 -0.001 0.000 0.218 101 A C 2.337 179.828 177.584 -0.156 0.000 1.175 101 A CA 2.174 54.163 52.037 -0.080 0.000 0.628 101 A CB -0.253 18.691 19.000 -0.093 0.000 0.814 101 A HN 1.219 nan 8.150 nan 0.000 0.444 102 L N -0.164 121.011 121.223 -0.081 0.000 2.109 102 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 102 L C 1.605 178.486 176.870 0.019 0.000 1.086 102 L CA 2.076 56.875 54.840 -0.068 0.000 0.760 102 L CB -0.494 41.565 42.059 0.000 0.000 0.910 102 L HN 0.301 nan 8.230 nan 0.000 0.437 103 D N -0.231 120.184 120.400 0.025 0.000 2.104 103 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 103 D C 2.250 178.533 176.300 -0.028 0.000 0.994 103 D CA 1.288 55.302 54.000 0.023 0.000 0.830 103 D CB -0.135 40.680 40.800 0.025 0.000 0.959 103 D HN 0.349 nan 8.370 nan 0.000 0.452 104 R N 0.213 120.687 120.500 -0.043 0.000 2.189 104 R HA 0.020 4.360 4.340 -0.001 0.000 0.223 104 R C 1.767 178.019 176.300 -0.081 0.000 1.092 104 R CA 0.647 56.709 56.100 -0.064 0.000 0.989 104 R CB -0.140 30.124 30.300 -0.060 0.000 0.876 104 R HN 0.355 nan 8.270 nan 0.000 0.457 105 M N -2.362 117.199 119.600 -0.065 0.000 2.637 105 M HA 0.363 4.842 4.480 -0.001 0.000 0.286 105 M C 0.539 176.792 176.300 -0.079 0.000 1.246 105 M CA 0.520 55.797 55.300 -0.039 0.000 0.978 105 M CB 1.245 33.842 32.600 -0.005 0.000 1.417 105 M HN 0.158 nan 8.290 nan 0.000 0.487 106 G N 1.416 110.079 108.800 -0.229 0.000 2.284 106 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 106 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 106 G C -0.273 174.240 174.900 -0.646 0.000 1.009 106 G CA -0.512 44.236 45.100 -0.588 0.000 0.625 106 G HN 0.483 nan 8.290 nan 0.000 0.501 107 F N 3.712 123.660 119.950 -0.003 0.000 2.359 107 F HA 0.507 5.034 4.527 -0.001 0.000 0.355 107 F C 1.265 177.131 175.800 0.111 0.000 1.132 107 F CA 0.009 58.091 58.000 0.137 0.000 1.246 107 F CB 0.566 39.637 39.000 0.118 0.000 1.569 107 F HN 0.208 nan 8.300 nan 0.000 0.561 108 T N -2.467 112.216 114.554 0.214 0.000 2.788 108 T HA -0.060 4.289 4.350 -0.001 0.000 0.287 108 T C 1.232 176.118 174.700 0.310 0.000 1.007 108 T CA -0.721 61.505 62.100 0.211 0.000 1.005 108 T CB 1.015 69.959 68.868 0.128 0.000 1.012 108 T HN 0.724 nan 8.240 nan 0.000 0.530 109 W N 1.175 122.534 121.300 0.097 0.000 2.321 109 W HA -0.231 4.429 4.660 -0.001 0.000 0.306 109 W C 1.473 178.045 176.519 0.088 0.000 1.217 109 W CA 1.685 59.080 57.345 0.083 0.000 1.257 109 W CB -0.101 29.393 29.460 0.056 0.000 1.145 109 W HN 0.798 nan 8.180 nan 0.000 0.509 110 E N -0.169 119.985 120.200 -0.077 0.000 2.051 110 E HA -0.268 4.081 4.350 -0.001 0.000 0.192 110 E C 1.746 178.264 176.600 -0.136 0.000 0.991 110 E CA 1.916 58.186 56.400 -0.218 0.000 0.799 110 E CB -1.275 28.394 29.700 -0.052 0.000 0.748 110 E HN 0.404 nan 8.360 nan 0.000 0.449 111 Y N 0.562 120.792 120.300 -0.116 0.000 2.224 111 Y HA -0.128 4.422 4.550 -0.001 0.000 0.289 111 Y C 1.836 177.706 175.900 -0.050 0.000 1.146 111 Y CA 1.136 59.188 58.100 -0.081 0.000 1.182 111 Y CB -0.142 38.276 38.460 -0.071 0.000 0.983 111 Y HN 0.000 nan 8.280 nan 0.000 0.524 112 I N -0.086 120.478 120.570 -0.010 0.000 2.179 112 I HA -0.374 3.796 4.170 -0.001 0.000 0.242 112 I C 2.413 178.386 176.117 -0.241 0.000 1.088 112 I CA 1.590 62.867 61.300 -0.040 0.000 1.357 112 I CB -0.477 37.637 38.000 0.190 0.000 1.051 112 I HN 0.284 nan 8.210 nan 0.000 0.409 113 Q N 0.278 119.778 119.800 -0.501 0.000 2.077 113 Q HA -0.312 4.028 4.340 -0.001 0.000 0.206 113 Q C 2.183 178.005 176.000 -0.297 0.000 0.989 113 Q CA 1.972 57.466 55.803 -0.515 0.000 0.853 113 Q CB -0.348 27.963 28.738 -0.712 0.000 0.907 113 Q HN 0.521 nan 8.270 nan 0.000 0.418 114 E N 0.708 120.741 120.200 -0.280 0.000 2.070 114 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 114 E C 2.058 178.525 176.600 -0.221 0.000 1.004 114 E CA 1.008 57.274 56.400 -0.224 0.000 0.805 114 E CB -0.060 29.506 29.700 -0.222 0.000 0.744 114 E HN 0.313 nan 8.360 nan 0.000 0.451 115 L N -0.071 120.982 121.223 -0.284 0.000 2.046 115 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 115 L C 1.182 177.982 176.870 -0.116 0.000 1.077 115 L CA 0.727 55.441 54.840 -0.210 0.000 0.747 115 L CB -0.090 41.841 42.059 -0.213 0.000 0.896 115 L HN 0.103 nan 8.230 nan 0.000 0.432 116 N N -1.467 117.170 118.700 -0.106 0.000 2.629 116 N HA 0.170 4.910 4.740 -0.001 0.000 0.277 116 N C -2.308 173.164 175.510 -0.063 0.000 1.188 116 N CA -1.406 51.608 53.050 -0.060 0.000 0.835 116 N CB 1.502 39.977 38.487 -0.020 0.000 1.420 116 N HN -0.278 nan 8.380 nan 0.000 0.542 117 P HA 0.039 nan 4.420 nan 0.000 0.228 117 P C 0.697 177.993 177.300 -0.007 0.000 1.151 117 P CA 0.958 64.024 63.100 -0.058 0.000 0.770 117 P CB 0.411 32.082 31.700 -0.049 0.000 0.786 118 R N -1.533 118.971 120.500 0.006 0.000 2.282 118 R HA 0.166 4.505 4.340 -0.001 0.000 0.195 118 R C 0.472 176.803 176.300 0.052 0.000 0.909 118 R CA -0.117 55.996 56.100 0.021 0.000 1.039 118 R CB 0.028 30.328 30.300 -0.001 0.000 1.015 118 R HN 0.067 nan 8.270 nan 0.000 0.513 119 V N 2.116 122.075 119.914 0.076 0.000 2.614 119 V HA 0.172 4.291 4.120 -0.001 0.000 0.291 119 V C -0.066 176.150 176.094 0.204 0.000 1.049 119 V CA -0.135 62.233 62.300 0.112 0.000 1.038 119 V CB 0.764 32.651 31.823 0.105 0.000 0.980 119 V HN 0.062 nan 8.190 nan 0.000 0.481 120 I N 6.964 127.615 120.570 0.135 0.000 2.331 120 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 120 I C -0.326 175.839 176.117 0.081 0.000 0.998 120 I CA -0.396 60.962 61.300 0.096 0.000 1.267 120 I CB 1.499 39.511 38.000 0.020 0.000 1.386 120 I HN 0.464 nan 8.210 nan 0.000 0.476 121 L N 7.529 128.749 121.223 -0.005 0.000 2.275 121 L HA 0.732 5.071 4.340 -0.001 0.000 0.288 121 L C -0.207 176.593 176.870 -0.117 0.000 1.046 121 L CA 0.059 54.880 54.840 -0.031 0.000 0.805 121 L CB 0.961 43.010 42.059 -0.017 0.000 1.193 121 L HN 0.683 nan 8.230 nan 0.000 0.426 122 A N 3.667 126.461 122.820 -0.044 0.000 2.343 122 A HA 0.864 5.184 4.320 -0.001 0.000 0.316 122 A C -0.820 176.744 177.584 -0.033 0.000 1.104 122 A CA -0.472 51.535 52.037 -0.050 0.000 0.768 122 A CB 1.167 20.152 19.000 -0.026 0.000 1.213 122 A HN 0.683 nan 8.150 nan 0.000 0.456 123 S N 0.578 116.252 115.700 -0.044 0.000 2.536 123 S HA 0.589 5.058 4.470 -0.001 0.000 0.287 123 S C -0.606 173.977 174.600 -0.028 0.000 1.101 123 S CA -0.587 57.593 58.200 -0.033 0.000 0.950 123 S CB 1.764 64.946 63.200 -0.031 0.000 1.056 123 S HN 0.639 nan 8.310 nan 0.000 0.481 124 V N 3.404 123.302 119.914 -0.027 0.000 2.439 124 V HA 0.455 4.574 4.120 -0.001 0.000 0.282 124 V C -0.067 176.009 176.094 -0.031 0.000 1.039 124 V CA -0.370 61.913 62.300 -0.028 0.000 0.913 124 V CB 0.982 32.791 31.823 -0.025 0.000 0.983 124 V HN 0.805 nan 8.190 nan 0.000 0.460 125 K N 2.546 122.922 120.400 -0.039 0.000 2.395 125 K HA 0.642 4.961 4.320 -0.001 0.000 0.245 125 K C 1.188 177.737 176.600 -0.086 0.000 1.017 125 K CA -0.365 55.900 56.287 -0.037 0.000 0.852 125 K CB 1.638 34.133 32.500 -0.007 0.000 1.311 125 K HN 0.538 nan 8.250 nan 0.000 0.452 126 G N -0.026 108.719 108.800 -0.092 0.000 2.394 126 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.214 126 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.214 126 G C -0.306 174.359 174.900 -0.392 0.000 1.176 126 G CA 1.104 46.077 45.100 -0.211 0.000 0.786 126 G HN 0.412 nan 8.290 nan 0.000 0.533 127 Y N -0.849 119.353 120.300 -0.163 0.000 2.576 127 Y HA 0.629 5.179 4.550 -0.001 0.000 0.346 127 Y C 0.376 176.216 175.900 -0.099 0.000 1.018 127 Y CA -1.096 56.869 58.100 -0.225 0.000 1.050 127 Y CB 1.873 40.083 38.460 -0.416 0.000 1.280 127 Y HN 0.212 nan 8.280 nan 0.000 0.474 128 A N 1.330 124.236 122.820 0.143 0.000 2.445 128 A HA 0.145 4.464 4.320 -0.001 0.000 0.242 128 A C 0.085 177.756 177.584 0.145 0.000 1.075 128 A CA -0.456 51.657 52.037 0.126 0.000 0.777 128 A CB 0.088 19.171 19.000 0.138 0.000 1.013 128 A HN 0.770 nan 8.150 nan 0.000 0.493 129 E N 0.645 120.898 120.200 0.089 0.000 2.417 129 E HA 0.311 4.660 4.350 -0.001 0.000 0.261 129 E C 1.169 177.820 176.600 0.085 0.000 1.000 129 E CA 1.082 57.530 56.400 0.081 0.000 0.919 129 E CB 0.002 29.731 29.700 0.049 0.000 0.955 129 E HN 1.263 nan 8.360 nan 0.000 0.455 130 G N 4.205 113.059 108.800 0.090 0.000 2.307 130 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.210 130 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.210 130 G C 0.223 175.168 174.900 0.074 0.000 1.005 130 G CA 0.037 45.177 45.100 0.067 0.000 0.634 130 G HN 0.740 nan 8.290 nan 0.000 0.496 131 H N 1.493 120.580 119.070 0.029 0.000 2.871 131 H HA 0.464 5.019 4.556 -0.001 0.000 0.355 131 H C 1.869 177.183 175.328 -0.023 0.000 1.092 131 H CA 0.915 56.969 56.048 0.009 0.000 1.420 131 H CB 1.365 31.148 29.762 0.034 0.000 1.400 131 H HN 0.379 nan 8.280 nan 0.000 0.604 132 A N 4.477 127.321 122.820 0.040 0.000 1.978 132 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 132 A C 1.635 179.302 177.584 0.138 0.000 1.170 132 A CA 1.560 53.652 52.037 0.091 0.000 0.636 132 A CB -0.045 18.959 19.000 0.006 0.000 0.810 132 A HN 0.725 nan 8.150 nan 0.000 0.448 133 N N -0.467 118.272 118.700 0.065 0.000 2.276 133 N HA 0.035 4.774 4.740 -0.001 0.000 0.212 133 N C 1.093 176.166 175.510 -0.729 0.000 1.127 133 N CA 0.310 52.948 53.050 -0.688 0.000 0.834 133 N CB 0.148 37.744 38.487 -1.485 0.000 1.014 133 N HN 0.722 nan 8.380 nan 0.000 0.491 134 E N 0.663 120.759 120.200 -0.172 0.000 2.219 134 E HA -0.251 4.099 4.350 -0.001 0.000 0.198 134 E C 1.060 177.662 176.600 0.003 0.000 0.998 134 E CA 1.309 57.713 56.400 0.006 0.000 0.818 134 E CB 0.067 29.837 29.700 0.117 0.000 0.741 134 E HN 0.680 nan 8.360 nan 0.000 0.477 135 H N -1.138 117.924 119.070 -0.013 0.000 2.502 135 H HA 0.170 4.726 4.556 -0.001 0.000 0.283 135 H C 0.731 176.072 175.328 0.021 0.000 1.015 135 H CA -0.118 55.934 56.048 0.006 0.000 1.298 135 H CB -0.297 29.462 29.762 -0.005 0.000 1.411 135 H HN 0.011 nan 8.280 nan 0.000 0.556 136 L N 2.374 123.374 121.223 -0.373 0.000 2.462 136 L HA 0.095 4.434 4.340 -0.001 0.000 0.272 136 L C 0.168 177.043 176.870 0.009 0.000 1.166 136 L CA 0.046 54.790 54.840 -0.160 0.000 0.880 136 L CB 0.732 42.672 42.059 -0.198 0.000 1.142 136 L HN 0.292 nan 8.230 nan 0.000 0.473 137 K N 3.234 123.640 120.400 0.010 0.000 2.276 137 K HA 0.423 4.743 4.320 -0.001 0.000 0.283 137 K C -0.499 176.059 176.600 -0.070 0.000 1.044 137 K CA -0.323 55.942 56.287 -0.037 0.000 0.944 137 K CB 1.763 34.241 32.500 -0.036 0.000 1.012 137 K HN 0.440 nan 8.250 nan 0.000 0.472 138 V N 1.905 121.722 119.914 -0.160 0.000 2.789 138 V HA 0.516 4.636 4.120 -0.001 0.000 0.311 138 V C -1.506 174.427 176.094 -0.268 0.000 1.073 138 V CA -0.701 61.513 62.300 -0.142 0.000 0.921 138 V CB 1.120 32.869 31.823 -0.123 0.000 1.009 138 V HN 0.632 nan 8.190 nan 0.000 0.426 139 Y N 1.615 121.908 120.300 -0.012 0.000 2.596 139 Y HA 0.558 5.108 4.550 -0.001 0.000 0.326 139 Y C 1.535 177.419 175.900 -0.026 0.000 1.167 139 Y CA 0.288 58.382 58.100 -0.010 0.000 1.246 139 Y CB 1.277 39.736 38.460 -0.001 0.000 1.347 139 Y HN 0.899 nan 8.280 nan 0.000 0.515 140 E N 0.899 121.214 120.200 0.190 0.000 2.110 140 E HA -0.322 4.027 4.350 -0.001 0.000 0.225 140 E C 1.237 177.861 176.600 0.040 0.000 1.063 140 E CA 2.646 59.095 56.400 0.083 0.000 0.906 140 E CB -0.307 29.437 29.700 0.072 0.000 0.795 140 E HN 0.682 nan 8.360 nan 0.000 0.479 141 N N -0.658 118.066 118.700 0.041 0.000 2.396 141 N HA -0.060 4.680 4.740 -0.001 0.000 0.180 141 N C 1.767 177.287 175.510 0.016 0.000 1.028 141 N CA 0.980 54.039 53.050 0.016 0.000 0.893 141 N CB -0.084 38.406 38.487 0.005 0.000 0.967 141 N HN 0.098 nan 8.380 nan 0.000 0.440 142 V N 1.331 121.266 119.914 0.035 0.000 2.343 142 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 142 V C 2.360 178.438 176.094 -0.027 0.000 1.051 142 V CA 1.771 64.087 62.300 0.025 0.000 1.036 142 V CB -0.831 31.027 31.823 0.058 0.000 0.654 142 V HN 0.274 nan 8.190 nan 0.000 0.451 143 A N -1.035 121.748 122.820 -0.062 0.000 1.930 143 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 143 A C 2.168 179.698 177.584 -0.090 0.000 1.175 143 A CA 1.598 53.556 52.037 -0.132 0.000 0.627 143 A CB -0.415 18.498 19.000 -0.144 0.000 0.815 143 A HN 0.607 nan 8.150 nan 0.000 0.443 144 Q N -1.066 118.707 119.800 -0.045 0.000 2.170 144 Q HA -0.167 4.173 4.340 -0.001 0.000 0.203 144 Q C 2.235 178.226 176.000 -0.016 0.000 0.976 144 Q CA 1.551 57.338 55.803 -0.028 0.000 0.858 144 Q CB -0.363 28.367 28.738 -0.013 0.000 0.907 144 Q HN 0.778 nan 8.270 nan 0.000 0.433 145 C N 0.090 119.385 119.300 -0.008 0.000 2.486 145 C HA -0.073 4.386 4.460 -0.001 0.000 0.279 145 C C 3.135 178.134 174.990 0.016 0.000 1.302 145 C CA 0.995 60.019 59.018 0.010 0.000 1.720 145 C CB -0.895 26.858 27.740 0.021 0.000 2.030 145 C HN 0.648 nan 8.230 nan 0.000 0.490 146 S N 1.158 116.856 115.700 -0.003 0.000 2.399 146 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 146 S C 1.800 176.402 174.600 0.002 0.000 1.022 146 S CA 1.727 59.934 58.200 0.011 0.000 0.983 146 S CB -0.708 62.444 63.200 -0.080 0.000 0.803 146 S HN 0.606 nan 8.310 nan 0.000 0.480 147 G N -0.288 108.491 108.800 -0.035 0.000 3.042 147 G HA2 0.448 4.408 3.960 -0.001 0.000 0.212 147 G HA3 0.448 4.408 3.960 -0.001 0.000 0.212 147 G C 1.015 175.916 174.900 0.001 0.000 1.166 147 G CA 0.025 45.108 45.100 -0.028 0.000 0.767 147 G HN 1.407 nan 8.290 nan 0.000 0.546 148 G N -0.934 107.875 108.800 0.015 0.000 2.175 148 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.244 148 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.244 148 G C 1.310 176.226 174.900 0.027 0.000 0.982 148 G CA 0.956 46.074 45.100 0.029 0.000 0.641 148 G HN 1.058 nan 8.290 nan 0.000 0.527 149 A N 0.421 123.249 122.820 0.013 0.000 1.872 149 A HA 0.508 4.828 4.320 -0.001 0.000 0.214 149 A C 2.801 180.393 177.584 0.014 0.000 1.187 149 A CA 2.585 54.628 52.037 0.010 0.000 0.614 149 A CB -0.837 18.162 19.000 -0.003 0.000 0.826 149 A HN 1.723 nan 8.150 nan 0.000 0.442 150 A N -0.060 122.769 122.820 0.014 0.000 1.898 150 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 150 A C 2.455 180.056 177.584 0.028 0.000 1.181 150 A CA 1.885 53.932 52.037 0.016 0.000 0.620 150 A CB -0.990 18.019 19.000 0.014 0.000 0.819 150 A HN 1.083 nan 8.150 nan 0.000 0.442 151 A N -0.421 122.422 122.820 0.038 0.000 2.024 151 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 151 A C 2.069 179.694 177.584 0.069 0.000 1.164 151 A CA 2.265 54.334 52.037 0.053 0.000 0.643 151 A CB -0.893 18.140 19.000 0.056 0.000 0.806 151 A HN 0.838 nan 8.150 nan 0.000 0.451 152 T N -4.595 109.997 114.554 0.063 0.000 3.084 152 T HA 0.304 4.653 4.350 -0.001 0.000 0.270 152 T C 0.203 174.929 174.700 0.043 0.000 1.008 152 T CA 0.288 62.438 62.100 0.083 0.000 0.900 152 T CB 0.119 69.046 68.868 0.098 0.000 1.084 152 T HN 0.097 nan 8.240 nan 0.000 0.538 153 T N 1.592 116.156 114.554 0.018 0.000 2.807 153 T HA 0.711 5.060 4.350 -0.001 0.000 0.279 153 T C 0.466 175.153 174.700 -0.021 0.000 0.993 153 T CA 0.142 62.230 62.100 -0.020 0.000 0.970 153 T CB 1.351 70.207 68.868 -0.020 0.000 0.950 153 T HN 0.770 nan 8.240 nan 0.000 0.441 154 G N 2.395 111.152 108.800 -0.071 0.000 2.378 154 G HA2 0.035 3.995 3.960 -0.001 0.000 0.198 154 G HA3 0.035 3.995 3.960 -0.001 0.000 0.198 154 G C -1.440 173.365 174.900 -0.158 0.000 1.223 154 G CA -0.971 44.118 45.100 -0.019 0.000 1.088 154 G HN 0.586 nan 8.290 nan 0.000 0.530 155 F N 0.402 120.244 119.950 -0.181 0.000 2.507 155 F HA 0.521 5.047 4.527 -0.001 0.000 0.327 155 F C 1.514 177.165 175.800 -0.249 0.000 1.068 155 F CA 0.005 57.774 58.000 -0.386 0.000 0.965 155 F CB 1.394 39.973 39.000 -0.702 0.000 1.192 155 F HN 0.769 nan 8.300 nan 0.000 0.476 156 W N 0.016 121.437 121.300 0.200 0.000 2.350 156 W HA -0.153 4.506 4.660 -0.001 0.000 0.289 156 W C 1.179 177.760 176.519 0.102 0.000 1.215 156 W CA 1.276 58.688 57.345 0.112 0.000 1.236 156 W CB -0.852 28.649 29.460 0.068 0.000 1.130 156 W HN 0.419 nan 8.180 nan 0.000 0.541 157 D N -0.206 120.086 120.400 -0.180 0.000 2.342 157 D HA 0.280 4.919 4.640 -0.001 0.000 0.221 157 D C 0.811 177.074 176.300 -0.061 0.000 1.101 157 D CA 0.371 54.349 54.000 -0.037 0.000 0.837 157 D CB -0.308 40.469 40.800 -0.037 0.000 0.938 157 D HN 0.205 nan 8.370 nan 0.000 0.508 158 G N 0.225 108.995 108.800 -0.050 0.000 3.015 158 G HA2 0.608 4.567 3.960 -0.001 0.000 0.281 158 G HA3 0.608 4.567 3.960 -0.001 0.000 0.281 158 G C -2.908 171.998 174.900 0.010 0.000 1.386 158 G CA -1.403 43.679 45.100 -0.030 0.000 0.959 158 G HN -0.057 nan 8.290 nan 0.000 0.522 159 P HA 0.383 nan 4.420 nan 0.000 0.278 159 P C -2.788 174.528 177.300 0.026 0.000 1.266 159 P CA -1.499 61.611 63.100 0.018 0.000 0.807 159 P CB 0.480 32.184 31.700 0.007 0.000 1.094 160 P HA 0.071 nan 4.420 nan 0.000 0.264 160 P C -0.481 176.830 177.300 0.017 0.000 1.183 160 P CA 0.895 64.011 63.100 0.027 0.000 0.763 160 P CB -0.087 31.630 31.700 0.027 0.000 0.807 161 T N 2.023 116.585 114.554 0.014 0.000 2.841 161 T HA 0.398 4.747 4.350 -0.001 0.000 0.285 161 T C 0.025 174.723 174.700 -0.003 0.000 0.991 161 T CA -0.669 61.434 62.100 0.005 0.000 0.966 161 T CB 0.964 69.837 68.868 0.009 0.000 0.962 161 T HN 0.278 nan 8.240 nan 0.000 0.438 162 V N 1.636 121.545 119.914 -0.007 0.000 2.924 162 V HA 0.684 4.804 4.120 -0.001 0.000 0.305 162 V C 0.532 176.616 176.094 -0.017 0.000 1.073 162 V CA -0.549 61.744 62.300 -0.011 0.000 1.098 162 V CB 1.413 33.228 31.823 -0.013 0.000 1.000 162 V HN 0.827 nan 8.190 nan 0.000 0.484 163 S N 2.587 118.277 115.700 -0.018 0.000 2.554 163 S HA 0.557 5.027 4.470 -0.001 0.000 0.278 163 S C 1.337 175.924 174.600 -0.021 0.000 1.242 163 S CA 0.020 58.206 58.200 -0.023 0.000 1.051 163 S CB 1.022 64.209 63.200 -0.022 0.000 0.986 163 S HN 1.452 nan 8.310 nan 0.000 0.502 164 G N 3.028 111.812 108.800 -0.026 0.000 2.462 164 G HA2 0.085 4.045 3.960 -0.001 0.000 0.220 164 G HA3 0.085 4.045 3.960 -0.001 0.000 0.220 164 G C 0.615 175.507 174.900 -0.013 0.000 1.121 164 G CA 0.605 45.692 45.100 -0.023 0.000 0.758 164 G HN 1.094 nan 8.290 nan 0.000 0.559 165 A N 0.268 123.081 122.820 -0.012 0.000 2.440 165 A HA 0.626 4.945 4.320 -0.001 0.000 0.251 165 A C 0.819 178.411 177.584 0.015 0.000 1.089 165 A CA 0.337 52.374 52.037 0.000 0.000 0.779 165 A CB 0.467 19.464 19.000 -0.006 0.000 1.022 165 A HN 0.978 nan 8.150 nan 0.000 0.492 166 A N 3.276 126.118 122.820 0.037 0.000 2.981 166 A HA 0.426 4.746 4.320 -0.001 0.000 0.280 166 A C 0.967 178.581 177.584 0.050 0.000 1.743 166 A CA -0.345 51.725 52.037 0.055 0.000 1.430 166 A CB -0.838 18.223 19.000 0.102 0.000 1.085 166 A HN 0.858 nan 8.150 nan 0.000 0.597 167 L N 1.383 122.621 121.223 0.026 0.000 2.141 167 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 167 L C 2.576 179.445 176.870 -0.000 0.000 1.094 167 L CA 1.307 56.156 54.840 0.015 0.000 0.763 167 L CB -0.470 41.588 42.059 -0.002 0.000 0.908 167 L HN 0.656 nan 8.230 nan 0.000 0.437 168 G N -0.225 108.575 108.800 -0.001 0.000 2.425 168 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.213 168 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.213 168 G C 0.870 175.772 174.900 0.004 0.000 1.201 168 G CA 0.687 45.776 45.100 -0.020 0.000 0.799 168 G HN 0.248 nan 8.290 nan 0.000 0.534 169 D N 0.073 120.500 120.400 0.045 0.000 2.306 169 D HA 0.088 4.727 4.640 -0.001 0.000 0.239 169 D C 2.839 179.205 176.300 0.111 0.000 1.105 169 D CA 1.020 55.063 54.000 0.072 0.000 0.950 169 D CB -0.255 40.600 40.800 0.091 0.000 1.036 169 D HN 0.112 nan 8.370 nan 0.000 0.428 170 S N 0.163 115.964 115.700 0.167 0.000 2.402 170 S HA -0.214 4.256 4.470 -0.001 0.000 0.233 170 S C 1.649 176.328 174.600 0.132 0.000 1.030 170 S CA 1.279 59.590 58.200 0.184 0.000 1.003 170 S CB -0.420 62.897 63.200 0.195 0.000 0.813 170 S HN 0.236 nan 8.310 nan 0.000 0.477 171 N N 1.134 119.906 118.700 0.121 0.000 2.171 171 N HA -0.034 4.706 4.740 -0.001 0.000 0.184 171 N C 1.606 177.252 175.510 0.226 0.000 1.021 171 N CA 1.730 54.877 53.050 0.162 0.000 0.854 171 N CB -0.363 38.198 38.487 0.124 0.000 0.994 171 N HN 0.201 nan 8.380 nan 0.000 0.426 172 S N -0.857 114.905 115.700 0.102 0.000 2.382 172 S HA -0.006 4.463 4.470 -0.001 0.000 0.228 172 S C 1.952 176.618 174.600 0.110 0.000 1.027 172 S CA 1.066 59.303 58.200 0.062 0.000 0.991 172 S CB -0.917 62.273 63.200 -0.016 0.000 0.823 172 S HN 0.615 nan 8.310 nan 0.000 0.469 173 G N 1.831 110.692 108.800 0.102 0.000 2.422 173 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 173 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 173 G C 1.347 176.304 174.900 0.096 0.000 1.146 173 G CA 0.799 45.952 45.100 0.089 0.000 0.769 173 G HN 0.297 nan 8.290 nan 0.000 0.547 174 M N 0.100 119.770 119.600 0.117 0.000 2.132 174 M HA 0.037 4.517 4.480 -0.001 0.000 0.263 174 M C 2.173 178.501 176.300 0.047 0.000 1.065 174 M CA 1.103 56.457 55.300 0.091 0.000 1.122 174 M CB -1.319 31.331 32.600 0.084 0.000 1.365 174 M HN 0.306 nan 8.290 nan 0.000 0.411 175 H N -0.188 118.903 119.070 0.035 0.000 2.353 175 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 175 H C 1.870 177.203 175.328 0.008 0.000 1.090 175 H CA 1.546 57.605 56.048 0.019 0.000 1.327 175 H CB -0.189 29.579 29.762 0.009 0.000 1.383 175 H HN 0.146 nan 8.280 nan 0.000 0.508 176 L N -0.025 121.274 121.223 0.126 0.000 2.141 176 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 176 L C 2.301 179.189 176.870 0.031 0.000 1.094 176 L CA 1.418 56.293 54.840 0.058 0.000 0.763 176 L CB -0.449 41.633 42.059 0.038 0.000 0.908 176 L HN 0.327 nan 8.230 nan 0.000 0.437 177 M N -1.250 118.369 119.600 0.033 0.000 2.159 177 M HA -0.226 4.254 4.480 -0.001 0.000 0.263 177 M C 2.104 178.399 176.300 -0.009 0.000 1.063 177 M CA 1.803 57.111 55.300 0.014 0.000 1.110 177 M CB -0.141 32.478 32.600 0.032 0.000 1.374 177 M HN 0.302 nan 8.290 nan 0.000 0.411 178 I N -0.259 120.302 120.570 -0.014 0.000 2.163 178 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 178 I C 2.516 178.625 176.117 -0.012 0.000 1.085 178 I CA 1.507 62.790 61.300 -0.028 0.000 1.347 178 I CB -1.146 36.829 38.000 -0.042 0.000 1.044 178 I HN 0.463 nan 8.210 nan 0.000 0.408 179 G N 1.072 109.873 108.800 0.001 0.000 2.418 179 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 179 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 179 G C 1.693 176.582 174.900 -0.018 0.000 1.158 179 G CA 0.670 45.766 45.100 -0.006 0.000 0.771 179 G HN 0.304 nan 8.290 nan 0.000 0.545 180 I N 0.351 120.911 120.570 -0.017 0.000 2.142 180 I HA -0.154 4.016 4.170 -0.001 0.000 0.240 180 I C 2.740 178.845 176.117 -0.020 0.000 1.078 180 I CA 0.810 62.098 61.300 -0.020 0.000 1.343 180 I CB -0.251 37.740 38.000 -0.015 0.000 1.046 180 I HN 0.106 nan 8.210 nan 0.000 0.405 181 L N 0.350 121.562 121.223 -0.019 0.000 2.079 181 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 181 L C 2.767 179.633 176.870 -0.006 0.000 1.081 181 L CA 1.373 56.203 54.840 -0.016 0.000 0.752 181 L CB -0.693 41.350 42.059 -0.025 0.000 0.896 181 L HN 0.279 nan 8.230 nan 0.000 0.433 182 A N -0.228 122.587 122.820 -0.008 0.000 1.930 182 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 182 A C 2.496 180.079 177.584 -0.002 0.000 1.175 182 A CA 1.447 53.484 52.037 0.000 0.000 0.627 182 A CB -0.585 18.413 19.000 -0.002 0.000 0.815 182 A HN 0.387 nan 8.150 nan 0.000 0.443 183 A N -0.409 122.402 122.820 -0.014 0.000 2.015 183 A HA 0.044 4.364 4.320 -0.001 0.000 0.219 183 A C 2.099 179.663 177.584 -0.032 0.000 1.163 183 A CA 1.264 53.289 52.037 -0.021 0.000 0.646 183 A CB -0.470 18.511 19.000 -0.032 0.000 0.806 183 A HN 0.470 nan 8.150 nan 0.000 0.448 184 L N -0.978 120.222 121.223 -0.038 0.000 2.109 184 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 184 L C 2.657 179.480 176.870 -0.078 0.000 1.086 184 L CA 0.944 55.734 54.840 -0.083 0.000 0.760 184 L CB -0.402 41.626 42.059 -0.052 0.000 0.910 184 L HN 0.308 nan 8.230 nan 0.000 0.437 185 E N 0.346 120.570 120.200 0.040 0.000 2.058 185 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 185 E C 2.154 178.812 176.600 0.098 0.000 0.997 185 E CA 1.369 57.851 56.400 0.135 0.000 0.801 185 E CB -0.166 29.584 29.700 0.084 0.000 0.746 185 E HN 0.453 nan 8.360 nan 0.000 0.450 186 I N 0.575 121.166 120.570 0.035 0.000 3.001 186 I HA -0.170 4.000 4.170 -0.001 0.000 0.268 186 I C 2.416 178.540 176.117 0.011 0.000 1.267 186 I CA 0.455 61.773 61.300 0.030 0.000 1.472 186 I CB 0.059 38.072 38.000 0.021 0.000 1.089 186 I HN -0.041 nan 8.210 nan 0.000 0.468 187 R N -0.490 119.981 120.500 -0.049 0.000 2.193 187 R HA -0.124 4.215 4.340 -0.001 0.000 0.213 187 R C 2.023 178.260 176.300 -0.106 0.000 1.055 187 R CA 0.706 56.751 56.100 -0.092 0.000 0.995 187 R CB -0.107 30.103 30.300 -0.149 0.000 0.893 187 R HN 0.455 nan 8.270 nan 0.000 0.459 188 H N 0.170 119.246 119.070 0.010 0.000 2.491 188 H HA -0.043 4.512 4.556 -0.001 0.000 0.290 188 H C 1.299 176.632 175.328 0.008 0.000 1.050 188 H CA 1.211 57.263 56.048 0.006 0.000 1.309 188 H CB 0.405 30.168 29.762 0.002 0.000 1.392 188 H HN 0.213 nan 8.280 nan 0.000 0.554 189 K N -0.260 120.206 120.400 0.110 0.000 2.102 189 K HA -0.028 4.292 4.320 -0.001 0.000 0.208 189 K C 2.394 179.021 176.600 0.045 0.000 1.027 189 K CA 1.238 57.566 56.287 0.068 0.000 0.958 189 K CB -0.213 32.320 32.500 0.055 0.000 0.819 189 K HN 0.202 nan 8.250 nan 0.000 0.453 190 T N -1.496 113.079 114.554 0.035 0.000 2.881 190 T HA -0.015 4.334 4.350 -0.001 0.000 0.270 190 T C 1.599 176.312 174.700 0.022 0.000 1.068 190 T CA 0.979 63.097 62.100 0.029 0.000 1.131 190 T CB -0.592 68.296 68.868 0.032 0.000 0.871 190 T HN 0.451 nan 8.240 nan 0.000 0.479 191 G N 1.586 110.395 108.800 0.015 0.000 2.168 191 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 191 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 191 G C 0.054 174.957 174.900 0.005 0.000 0.997 191 G CA 0.119 45.222 45.100 0.005 0.000 0.708 191 G HN 0.700 nan 8.290 nan 0.000 0.520 192 R N -0.433 120.078 120.500 0.017 0.000 2.744 192 R HA 0.632 4.972 4.340 -0.001 0.000 0.279 192 R C 0.585 176.925 176.300 0.067 0.000 0.977 192 R CA -0.154 55.971 56.100 0.040 0.000 0.906 192 R CB 1.425 31.757 30.300 0.053 0.000 1.197 192 R HN 0.380 nan 8.270 nan 0.000 0.463 193 G N 0.716 109.585 108.800 0.115 0.000 2.572 193 G HA2 0.345 4.305 3.960 -0.001 0.000 0.261 193 G HA3 0.345 4.305 3.960 -0.001 0.000 0.261 193 G C -0.530 174.541 174.900 0.284 0.000 1.197 193 G CA -0.218 44.986 45.100 0.175 0.000 0.870 193 G HN 0.368 nan 8.290 nan 0.000 0.548 194 Q N -0.827 119.066 119.800 0.155 0.000 2.458 194 Q HA 0.355 4.694 4.340 -0.001 0.000 0.282 194 Q C -0.707 175.015 176.000 -0.464 0.000 1.106 194 Q CA -0.912 54.895 55.803 0.007 0.000 0.814 194 Q CB 2.734 31.454 28.738 -0.029 0.000 1.425 194 Q HN 0.492 nan 8.270 nan 0.000 0.437 195 K N 1.232 121.088 120.400 -0.906 0.000 2.201 195 K HA 0.477 4.797 4.320 -0.001 0.000 0.278 195 K C -1.472 174.856 176.600 -0.453 0.000 1.027 195 K CA -0.272 55.409 56.287 -1.011 0.000 0.909 195 K CB 1.262 32.865 32.500 -1.495 0.000 1.062 195 K HN 0.372 nan 8.250 nan 0.000 0.465 196 V N 2.874 122.606 119.914 -0.303 0.000 2.709 196 V HA 0.811 4.931 4.120 -0.001 0.000 0.308 196 V C -1.603 174.418 176.094 -0.123 0.000 1.062 196 V CA -0.387 61.813 62.300 -0.167 0.000 0.901 196 V CB 1.768 33.526 31.823 -0.108 0.000 1.003 196 V HN 0.952 nan 8.190 nan 0.000 0.425 197 A N 5.180 127.950 122.820 -0.085 0.000 2.486 197 A HA 0.871 5.190 4.320 -0.001 0.000 0.300 197 A C -1.593 175.973 177.584 -0.031 0.000 1.048 197 A CA -0.523 51.481 52.037 -0.055 0.000 0.696 197 A CB 2.205 21.172 19.000 -0.055 0.000 1.278 197 A HN 1.009 nan 8.150 nan 0.000 0.405 198 V N 1.623 121.523 119.914 -0.024 0.000 2.448 198 V HA 0.665 4.784 4.120 -0.001 0.000 0.295 198 V C 0.582 176.648 176.094 -0.047 0.000 1.025 198 V CA -0.294 61.992 62.300 -0.024 0.000 0.859 198 V CB 1.445 33.269 31.823 0.002 0.000 0.988 198 V HN 1.313 nan 8.190 nan 0.000 0.431 199 A N 4.972 127.755 122.820 -0.062 0.000 2.331 199 A HA 0.574 4.893 4.320 -0.001 0.000 0.283 199 A C 1.053 178.547 177.584 -0.150 0.000 1.142 199 A CA -0.401 51.578 52.037 -0.097 0.000 0.812 199 A CB 0.530 19.483 19.000 -0.078 0.000 1.074 199 A HN 0.914 nan 8.150 nan 0.000 0.497 200 M N 0.822 120.312 119.600 -0.182 0.000 2.149 200 M HA -0.222 4.257 4.480 -0.001 0.000 0.261 200 M C 2.274 178.436 176.300 -0.229 0.000 1.064 200 M CA 2.067 57.252 55.300 -0.192 0.000 1.102 200 M CB -0.259 32.228 32.600 -0.189 0.000 1.369 200 M HN 0.988 nan 8.290 nan 0.000 0.408 201 Q N 0.719 120.326 119.800 -0.321 0.000 2.061 201 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 201 Q C 1.199 177.103 176.000 -0.161 0.000 0.984 201 Q CA 1.977 57.610 55.803 -0.284 0.000 0.846 201 Q CB 0.020 28.518 28.738 -0.400 0.000 0.902 201 Q HN 0.456 nan 8.270 nan 0.000 0.421 202 D N 0.086 120.400 120.400 -0.143 0.000 2.144 202 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 202 D C 1.680 177.867 176.300 -0.188 0.000 0.978 202 D CA 1.315 55.249 54.000 -0.110 0.000 0.833 202 D CB -0.281 40.473 40.800 -0.076 0.000 0.961 202 D HN 0.408 nan 8.370 nan 0.000 0.470 203 A N 0.485 123.135 122.820 -0.283 0.000 1.930 203 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 203 A C 2.449 179.854 177.584 -0.299 0.000 1.175 203 A CA 1.035 52.761 52.037 -0.518 0.000 0.627 203 A CB -0.653 18.050 19.000 -0.494 0.000 0.815 203 A HN 0.139 nan 8.150 nan 0.000 0.443 204 V N -0.083 119.728 119.914 -0.173 0.000 2.295 204 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 204 V C 2.536 178.592 176.094 -0.063 0.000 1.049 204 V CA 1.903 64.147 62.300 -0.094 0.000 1.024 204 V CB -0.782 30.992 31.823 -0.082 0.000 0.648 204 V HN 0.567 nan 8.190 nan 0.000 0.447 205 L N 0.359 121.543 121.223 -0.066 0.000 2.079 205 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 205 L C 2.472 179.332 176.870 -0.016 0.000 1.081 205 L CA 1.951 56.774 54.840 -0.029 0.000 0.752 205 L CB -0.608 41.441 42.059 -0.017 0.000 0.896 205 L HN 0.431 nan 8.230 nan 0.000 0.433 206 N N 0.094 118.772 118.700 -0.036 0.000 2.149 206 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 206 N C 1.679 177.216 175.510 0.045 0.000 1.019 206 N CA 1.350 54.409 53.050 0.015 0.000 0.857 206 N CB -0.101 38.409 38.487 0.038 0.000 0.997 206 N HN 0.272 nan 8.380 nan 0.000 0.426 207 L N -0.114 121.129 121.223 0.033 0.000 2.418 207 L HA 0.056 4.395 4.340 -0.001 0.000 0.218 207 L C 1.034 177.919 176.870 0.024 0.000 1.125 207 L CA 0.338 55.203 54.840 0.042 0.000 0.835 207 L CB -0.086 42.001 42.059 0.046 0.000 0.953 207 L HN 0.111 nan 8.230 nan 0.000 0.454 208 V N -3.604 116.320 119.914 0.018 0.000 3.110 208 V HA 0.155 4.275 4.120 -0.001 0.000 0.368 208 V C 1.854 177.966 176.094 0.030 0.000 1.332 208 V CA -0.191 62.124 62.300 0.024 0.000 1.287 208 V CB -0.287 31.550 31.823 0.024 0.000 1.277 208 V HN 0.311 nan 8.190 nan 0.000 0.502 209 R N 1.656 122.173 120.500 0.029 0.000 2.091 209 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 209 R C 2.136 178.455 176.300 0.032 0.000 1.136 209 R CA 2.575 58.692 56.100 0.029 0.000 0.959 209 R CB -0.332 29.985 30.300 0.029 0.000 0.856 209 R HN 0.829 nan 8.270 nan 0.000 0.437 210 I N -1.113 119.479 120.570 0.035 0.000 2.454 210 I HA -0.175 3.995 4.170 -0.001 0.000 0.254 210 I C 1.307 177.463 176.117 0.066 0.000 1.156 210 I CA 1.271 62.598 61.300 0.045 0.000 1.433 210 I CB -0.207 37.819 38.000 0.044 0.000 1.082 210 I HN -0.054 nan 8.210 nan 0.000 0.432 211 K N 1.086 121.526 120.400 0.067 0.000 2.228 211 K HA 0.070 4.389 4.320 -0.001 0.000 0.202 211 K C 2.031 178.668 176.600 0.061 0.000 1.051 211 K CA 0.936 57.275 56.287 0.085 0.000 0.960 211 K CB -0.501 32.050 32.500 0.085 0.000 0.743 211 K HN 0.343 nan 8.250 nan 0.000 0.458 212 L N 1.535 122.785 121.223 0.044 0.000 2.156 212 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 212 L C 2.488 179.372 176.870 0.023 0.000 1.095 212 L CA 1.297 56.156 54.840 0.032 0.000 0.770 212 L CB -0.291 41.785 42.059 0.027 0.000 0.914 212 L HN 0.041 nan 8.230 nan 0.000 0.439 213 R N -0.310 120.206 120.500 0.026 0.000 2.094 213 R HA -0.205 4.135 4.340 -0.001 0.000 0.239 213 R C 1.685 177.991 176.300 0.011 0.000 1.137 213 R CA 2.235 58.346 56.100 0.018 0.000 0.943 213 R CB -0.438 29.877 30.300 0.024 0.000 0.850 213 R HN 0.385 nan 8.270 nan 0.000 0.433 214 D N 0.000 120.415 120.400 0.025 0.000 2.178 214 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 214 D C 1.893 178.170 176.300 -0.038 0.000 0.974 214 D CA 0.882 54.878 54.000 -0.006 0.000 0.841 214 D CB -0.241 40.583 40.800 0.040 0.000 0.953 214 D HN 0.240 nan 8.370 nan 0.000 0.478 215 Q N 0.957 120.754 119.800 -0.005 0.000 2.084 215 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 215 Q C 1.934 177.924 176.000 -0.016 0.000 0.978 215 Q CA 1.579 57.379 55.803 -0.004 0.000 0.844 215 Q CB -0.145 28.603 28.738 0.016 0.000 0.898 215 Q HN 0.359 nan 8.270 nan 0.000 0.426 216 Q N -0.661 119.131 119.800 -0.013 0.000 2.049 216 Q HA -0.074 4.265 4.340 -0.001 0.000 0.198 216 Q C 2.217 178.197 176.000 -0.033 0.000 0.971 216 Q CA 1.179 56.972 55.803 -0.017 0.000 0.833 216 Q CB -0.123 28.609 28.738 -0.010 0.000 0.896 216 Q HN 0.310 nan 8.270 nan 0.000 0.434 217 R N 0.332 120.805 120.500 -0.045 0.000 2.119 217 R HA -0.198 4.141 4.340 -0.001 0.000 0.246 217 R C 2.281 178.521 176.300 -0.100 0.000 1.146 217 R CA 1.375 57.434 56.100 -0.070 0.000 0.962 217 R CB -0.434 29.818 30.300 -0.080 0.000 0.863 217 R HN 0.185 nan 8.270 nan 0.000 0.442 218 L N 1.186 122.345 121.223 -0.107 0.000 2.072 218 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 218 L C 1.773 178.609 176.870 -0.058 0.000 1.079 218 L CA 1.740 56.511 54.840 -0.115 0.000 0.752 218 L CB -0.184 41.819 42.059 -0.093 0.000 0.906 218 L HN 0.086 nan 8.230 nan 0.000 0.436 219 E N -0.639 119.540 120.200 -0.035 0.000 2.072 219 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 219 E C 2.274 178.859 176.600 -0.025 0.000 0.985 219 E CA 1.152 57.540 56.400 -0.020 0.000 0.801 219 E CB -0.075 29.619 29.700 -0.011 0.000 0.750 219 E HN 0.463 nan 8.360 nan 0.000 0.452 220 R N -0.200 120.280 120.500 -0.033 0.000 2.090 220 R HA -0.061 4.278 4.340 -0.001 0.000 0.228 220 R C 2.291 178.567 176.300 -0.040 0.000 1.110 220 R CA 1.757 57.838 56.100 -0.032 0.000 0.973 220 R CB -0.006 30.275 30.300 -0.032 0.000 0.869 220 R HN 0.248 nan 8.270 nan 0.000 0.440 221 T N -5.392 109.128 114.554 -0.057 0.000 2.958 221 T HA 0.245 4.594 4.350 -0.001 0.000 0.256 221 T C 1.356 176.011 174.700 -0.075 0.000 0.983 221 T CA 0.457 62.517 62.100 -0.067 0.000 0.924 221 T CB 1.233 70.049 68.868 -0.087 0.000 1.136 221 T HN 0.313 nan 8.240 nan 0.000 0.506 222 G N 1.368 110.124 108.800 -0.074 0.000 2.179 222 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 222 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 222 G C -0.070 174.771 174.900 -0.099 0.000 0.977 222 G CA 0.444 45.513 45.100 -0.051 0.000 0.641 222 G HN 0.828 nan 8.290 nan 0.000 0.533 223 I N -0.399 120.024 120.570 -0.246 0.000 2.994 223 I HA 0.663 4.833 4.170 -0.001 0.000 0.306 223 I C -1.107 174.567 176.117 -0.738 0.000 1.195 223 I CA -1.449 59.536 61.300 -0.525 0.000 1.001 223 I CB 1.899 39.721 38.000 -0.296 0.000 1.244 223 I HN -0.035 nan 8.210 nan 0.000 0.437 224 L N 6.557 126.996 121.223 -1.306 0.000 2.401 224 L HA 0.464 4.804 4.340 -0.001 0.000 0.263 224 L C 0.907 177.523 176.870 -0.424 0.000 1.004 224 L CA -0.326 54.029 54.840 -0.807 0.000 0.881 224 L CB 1.594 43.047 42.059 -1.010 0.000 1.219 224 L HN 0.802 nan 8.230 nan 0.000 0.441 225 A N 2.184 124.890 122.820 -0.190 0.000 1.940 225 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 225 A C 2.044 179.637 177.584 0.015 0.000 1.176 225 A CA 1.822 53.811 52.037 -0.080 0.000 0.631 225 A CB -0.154 18.804 19.000 -0.071 0.000 0.814 225 A HN 0.811 nan 8.150 nan 0.000 0.446 226 E N -1.280 119.000 120.200 0.133 0.000 2.435 226 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 226 E C -0.409 176.335 176.600 0.241 0.000 1.029 226 E CA -0.079 56.431 56.400 0.182 0.000 0.865 226 E CB -0.388 29.495 29.700 0.305 0.000 0.833 226 E HN 0.537 nan 8.360 nan 0.000 0.510 227 Y N 1.538 121.910 120.300 0.121 0.000 2.336 227 Y HA 0.153 4.703 4.550 -0.001 0.000 0.331 227 Y C -1.291 174.704 175.900 0.159 0.000 1.211 227 Y CA -2.097 56.132 58.100 0.215 0.000 1.346 227 Y CB 0.641 39.350 38.460 0.415 0.000 1.271 227 Y HN -0.107 nan 8.280 nan 0.000 0.538 228 P HA -0.172 nan 4.420 nan 0.000 0.219 228 P C 0.774 178.042 177.300 -0.054 0.000 1.146 228 P CA 1.511 64.633 63.100 0.037 0.000 0.808 228 P CB 0.306 31.974 31.700 -0.053 0.000 0.779 229 Q N -0.838 118.924 119.800 -0.065 0.000 2.364 229 Q HA 0.022 4.362 4.340 -0.001 0.000 0.207 229 Q C 1.900 177.904 176.000 0.008 0.000 0.970 229 Q CA 1.368 57.033 55.803 -0.230 0.000 0.888 229 Q CB -0.846 27.533 28.738 -0.598 0.000 0.951 229 Q HN 0.203 nan 8.270 nan 0.000 0.469 230 A N -0.384 122.597 122.820 0.270 0.000 2.308 230 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 230 A C 0.178 177.784 177.584 0.036 0.000 1.216 230 A CA -0.173 51.995 52.037 0.219 0.000 0.864 230 A CB 0.328 19.460 19.000 0.221 0.000 0.902 230 A HN 0.058 nan 8.150 nan 0.000 0.499 231 Q N 0.801 120.596 119.800 -0.008 0.000 2.261 231 Q HA 0.320 4.660 4.340 -0.001 0.000 0.252 231 Q C -2.666 173.291 176.000 -0.071 0.000 0.915 231 Q CA -2.525 53.234 55.803 -0.073 0.000 0.915 231 Q CB 0.118 28.782 28.738 -0.124 0.000 1.204 231 Q HN 0.108 nan 8.270 nan 0.000 0.421 232 P HA -0.047 nan 4.420 nan 0.000 0.261 232 P C -0.443 176.823 177.300 -0.057 0.000 1.203 232 P CA 0.150 63.207 63.100 -0.072 0.000 0.767 232 P CB 0.189 31.845 31.700 -0.074 0.000 0.785 233 N N 1.811 120.453 118.700 -0.097 0.000 2.699 233 N HA -0.250 4.489 4.740 -0.001 0.000 0.256 233 N C -0.023 175.408 175.510 -0.132 0.000 0.993 233 N CA 0.677 53.656 53.050 -0.118 0.000 0.759 233 N CB -1.083 37.439 38.487 0.059 0.000 0.906 233 N HN 0.470 nan 8.380 nan 0.000 0.541 234 F N -0.197 119.463 119.950 -0.484 0.000 2.532 234 F HA 0.439 4.965 4.527 -0.001 0.000 0.276 234 F C 0.853 176.304 175.800 -0.581 0.000 0.911 234 F CA 0.844 58.612 58.000 -0.388 0.000 1.196 234 F CB -0.233 38.587 39.000 -0.300 0.000 1.087 234 F HN 0.104 nan 8.300 nan 0.000 0.775 235 A N 0.730 122.800 122.820 -1.251 0.000 2.304 235 A HA 0.599 4.919 4.320 -0.001 0.000 0.301 235 A C -1.456 175.497 177.584 -1.051 0.000 1.132 235 A CA -0.196 51.096 52.037 -1.241 0.000 0.819 235 A CB -0.088 17.975 19.000 -1.561 0.000 1.094 235 A HN 0.318 nan 8.150 nan 0.000 0.492 236 F N 0.184 120.061 119.950 -0.121 0.000 2.620 236 F HA 0.449 4.975 4.527 -0.001 0.000 0.320 236 F C 0.429 176.279 175.800 0.083 0.000 1.069 236 F CA -0.613 57.374 58.000 -0.022 0.000 0.953 236 F CB 1.806 40.799 39.000 -0.010 0.000 1.322 236 F HN 0.741 nan 8.300 nan 0.000 0.479 237 D N -0.001 120.547 120.400 0.247 0.000 2.511 237 D HA 0.231 4.871 4.640 -0.001 0.000 0.283 237 D C 1.251 177.637 176.300 0.143 0.000 1.198 237 D CA -0.436 53.666 54.000 0.170 0.000 1.097 237 D CB 0.099 40.959 40.800 0.101 0.000 1.160 237 D HN 0.485 nan 8.370 nan 0.000 0.589 238 R N -0.559 119.999 120.500 0.097 0.000 2.105 238 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 238 R C 1.061 177.392 176.300 0.053 0.000 1.135 238 R CA 2.542 58.683 56.100 0.067 0.000 0.967 238 R CB -0.188 30.142 30.300 0.050 0.000 0.861 238 R HN 0.658 nan 8.270 nan 0.000 0.442 239 D N -3.965 116.467 120.400 0.053 0.000 2.525 239 D HA 0.159 4.798 4.640 -0.001 0.000 0.248 239 D C 1.152 177.467 176.300 0.024 0.000 1.000 239 D CA 0.671 54.690 54.000 0.032 0.000 0.923 239 D CB 0.371 41.187 40.800 0.025 0.000 1.101 239 D HN 0.245 nan 8.370 nan 0.000 0.493 240 G N -0.951 107.880 108.800 0.052 0.000 4.226 240 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.220 240 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.220 240 G C -0.453 174.527 174.900 0.133 0.000 0.817 240 G CA -0.582 44.534 45.100 0.026 0.000 0.879 240 G HN 0.069 nan 8.290 nan 0.000 0.669 241 N N 2.889 121.684 118.700 0.158 0.000 2.513 241 N HA 0.355 5.094 4.740 -0.001 0.000 0.268 241 N C -2.492 173.171 175.510 0.254 0.000 1.180 241 N CA -0.985 52.175 53.050 0.183 0.000 0.948 241 N CB 1.354 39.894 38.487 0.089 0.000 1.083 241 N HN 0.152 nan 8.380 nan 0.000 0.455 242 P HA 0.074 nan 4.420 nan 0.000 0.271 242 P C -0.040 177.170 177.300 -0.151 0.000 1.216 242 P CA -0.005 63.023 63.100 -0.120 0.000 0.771 242 P CB 0.721 32.342 31.700 -0.132 0.000 0.864 243 L N 2.427 123.488 121.223 -0.270 0.000 2.436 243 L HA 0.350 4.690 4.340 -0.001 0.000 0.265 243 L C 1.173 177.911 176.870 -0.219 0.000 1.168 243 L CA 0.352 55.053 54.840 -0.231 0.000 0.815 243 L CB 0.464 42.336 42.059 -0.311 0.000 1.109 243 L HN 0.573 nan 8.230 nan 0.000 0.462 244 S N -0.133 115.450 115.700 -0.194 0.000 2.625 244 S HA 0.443 4.913 4.470 -0.001 0.000 0.271 244 S C -0.206 174.280 174.600 -0.191 0.000 1.161 244 S CA -0.753 57.367 58.200 -0.133 0.000 0.820 244 S CB 0.852 64.025 63.200 -0.045 0.000 1.137 244 S HN 0.363 nan 8.310 nan 0.000 0.470 245 F N 1.235 121.153 119.950 -0.053 0.000 2.804 245 F HA 0.172 4.699 4.527 -0.001 0.000 0.303 245 F C 1.342 177.119 175.800 -0.039 0.000 1.154 245 F CA 0.001 57.972 58.000 -0.049 0.000 1.401 245 F CB -0.179 38.783 39.000 -0.064 0.000 1.106 245 F HN 0.550 nan 8.300 nan 0.000 0.568 246 D N 0.089 120.537 120.400 0.080 0.000 2.149 246 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 246 D C 1.292 177.612 176.300 0.032 0.000 0.990 246 D CA 1.335 55.363 54.000 0.046 0.000 0.839 246 D CB -0.122 40.688 40.800 0.017 0.000 0.948 246 D HN 0.246 nan 8.370 nan 0.000 0.460 247 N N -0.347 118.359 118.700 0.009 0.000 2.197 247 N HA 0.158 4.897 4.740 -0.001 0.000 0.228 247 N C -0.269 175.239 175.510 -0.003 0.000 1.212 247 N CA -0.086 52.966 53.050 0.003 0.000 0.883 247 N CB 1.617 40.101 38.487 -0.006 0.000 1.107 247 N HN 0.181 nan 8.380 nan 0.000 0.519 248 I N 1.531 122.100 120.570 -0.001 0.000 2.297 248 I HA 0.121 4.291 4.170 -0.001 0.000 0.291 248 I C 1.052 177.221 176.117 0.087 0.000 1.033 248 I CA -0.022 61.280 61.300 0.003 0.000 1.253 248 I CB 1.162 39.072 38.000 -0.151 0.000 1.396 248 I HN -0.023 nan 8.210 nan 0.000 0.476 249 T N -0.239 114.349 114.554 0.057 0.000 3.040 249 T HA 0.163 4.512 4.350 -0.001 0.000 0.266 249 T C 0.462 175.192 174.700 0.050 0.000 1.005 249 T CA -0.324 61.809 62.100 0.054 0.000 0.906 249 T CB 0.366 69.255 68.868 0.035 0.000 1.082 249 T HN 0.394 nan 8.240 nan 0.000 0.531 250 S N 0.730 116.464 115.700 0.056 0.000 2.536 250 S HA 0.582 5.052 4.470 -0.001 0.000 0.287 250 S C -0.353 174.291 174.600 0.073 0.000 1.101 250 S CA -0.575 57.658 58.200 0.055 0.000 0.950 250 S CB 1.647 64.877 63.200 0.050 0.000 1.056 250 S HN 0.229 nan 8.310 nan 0.000 0.481 251 V N 6.588 126.545 119.914 0.071 0.000 2.583 251 V HA 0.127 4.247 4.120 -0.001 0.000 0.302 251 V C -1.632 174.553 176.094 0.153 0.000 1.033 251 V CA -0.267 62.091 62.300 0.096 0.000 1.194 251 V CB -0.497 31.389 31.823 0.104 0.000 0.879 251 V HN 0.710 nan 8.190 nan 0.000 0.482 252 P HA 0.410 nan 4.420 nan 0.000 0.283 252 P C -0.679 176.820 177.300 0.332 0.000 1.278 252 P CA -1.039 62.199 63.100 0.230 0.000 0.834 252 P CB 0.984 32.778 31.700 0.155 0.000 1.150 253 R N -0.451 120.202 120.500 0.255 0.000 2.389 253 R HA 0.428 4.767 4.340 -0.001 0.000 0.295 253 R C 1.252 177.736 176.300 0.307 0.000 1.075 253 R CA 0.030 56.255 56.100 0.208 0.000 1.005 253 R CB 0.066 30.441 30.300 0.125 0.000 0.987 253 R HN 0.651 nan 8.270 nan 0.000 0.452 254 G N 1.466 110.357 108.800 0.152 0.000 3.575 254 G HA2 0.293 4.252 3.960 -0.001 0.000 0.273 254 G HA3 0.293 4.252 3.960 -0.001 0.000 0.273 254 G C 0.859 175.871 174.900 0.188 0.000 1.053 254 G CA 0.235 45.446 45.100 0.185 0.000 0.803 254 G HN 0.919 nan 8.290 nan 0.000 0.528 255 G N 1.560 110.175 108.800 -0.308 0.000 2.634 255 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.318 255 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.318 255 G C 0.845 175.237 174.900 -0.847 0.000 1.207 255 G CA 0.526 44.801 45.100 -1.375 0.000 0.987 255 G HN 0.375 nan 8.290 nan 0.000 0.547 256 N N 2.447 120.580 118.700 -0.946 0.000 2.251 256 N HA 0.477 5.217 4.740 -0.001 0.000 0.217 256 N C 0.949 176.280 175.510 -0.298 0.000 1.124 256 N CA 0.758 53.349 53.050 -0.764 0.000 0.843 256 N CB 0.342 38.197 38.487 -1.052 0.000 1.024 256 N HN 0.928 nan 8.380 nan 0.000 0.501 257 A N -0.139 122.709 122.820 0.046 0.000 2.536 257 A HA 0.320 4.640 4.320 -0.001 0.000 0.234 257 A C 1.698 179.367 177.584 0.141 0.000 1.076 257 A CA 0.502 52.687 52.037 0.246 0.000 0.769 257 A CB -0.045 19.043 19.000 0.147 0.000 1.020 257 A HN 0.293 nan 8.150 nan 0.000 0.508 258 G N 0.226 109.153 108.800 0.212 0.000 2.485 258 G HA2 0.195 4.154 3.960 -0.001 0.000 0.221 258 G HA3 0.195 4.154 3.960 -0.001 0.000 0.221 258 G C 1.503 176.439 174.900 0.059 0.000 1.115 258 G CA 1.203 46.424 45.100 0.202 0.000 0.751 258 G HN 2.417 nan 8.290 nan 0.000 0.567 259 G N -1.583 107.218 108.800 0.001 0.000 2.189 259 G HA2 0.091 4.050 3.960 -0.001 0.000 0.267 259 G HA3 0.091 4.050 3.960 -0.001 0.000 0.267 259 G C 0.691 175.615 174.900 0.040 0.000 0.975 259 G CA 1.065 46.151 45.100 -0.023 0.000 0.644 259 G HN 1.591 nan 8.290 nan 0.000 0.537 260 G N -2.069 106.769 108.800 0.063 0.000 3.058 260 G HA2 0.652 4.612 3.960 -0.001 0.000 0.282 260 G HA3 0.652 4.612 3.960 -0.001 0.000 0.282 260 G C 0.998 175.937 174.900 0.066 0.000 1.248 260 G CA 0.699 45.834 45.100 0.059 0.000 0.822 260 G HN 1.147 nan 8.290 nan 0.000 0.579 261 G N -0.923 107.872 108.800 -0.009 0.000 2.484 261 G HA2 0.110 4.070 3.960 -0.001 0.000 0.218 261 G HA3 0.110 4.070 3.960 -0.001 0.000 0.218 261 G C 0.551 175.382 174.900 -0.115 0.000 1.130 261 G CA 0.534 45.552 45.100 -0.136 0.000 0.784 261 G HN 0.348 nan 8.290 nan 0.000 0.543 262 Q N 1.300 121.112 119.800 0.020 0.000 2.360 262 Q HA 0.277 4.616 4.340 -0.001 0.000 0.254 262 Q C -2.463 173.668 176.000 0.218 0.000 0.975 262 Q CA -1.886 53.981 55.803 0.106 0.000 0.912 262 Q CB 1.702 30.491 28.738 0.086 0.000 1.212 262 Q HN 0.145 nan 8.270 nan 0.000 0.452 263 P HA 0.310 nan 4.420 nan 0.000 0.271 263 P C -0.172 177.392 177.300 0.439 0.000 1.244 263 P CA -0.082 63.246 63.100 0.380 0.000 0.793 263 P CB 0.677 32.608 31.700 0.386 0.000 0.984 264 G N -1.255 107.801 108.800 0.427 0.000 2.466 264 G HA2 0.459 4.419 3.960 -0.001 0.000 0.291 264 G HA3 0.459 4.419 3.960 -0.001 0.000 0.291 264 G C -2.598 172.006 174.900 -0.492 0.000 1.460 264 G CA -0.529 44.618 45.100 0.078 0.000 0.791 264 G HN 0.521 nan 8.290 nan 0.000 0.505 265 W N 0.621 121.062 121.300 -1.433 0.000 3.146 265 W HA 0.579 5.238 4.660 -0.001 0.000 0.319 265 W C -1.584 174.425 176.519 -0.850 0.000 1.258 265 W CA -0.973 55.721 57.345 -1.085 0.000 1.189 265 W CB 2.303 30.992 29.460 -1.285 0.000 1.412 265 W HN 0.614 nan 8.180 nan 0.000 0.567 266 M N 4.302 123.434 119.600 -0.780 0.000 2.077 266 M HA 0.413 4.893 4.480 -0.001 0.000 0.348 266 M C -1.410 174.908 176.300 0.029 0.000 1.252 266 M CA 0.195 55.330 55.300 -0.276 0.000 1.096 266 M CB 0.147 32.584 32.600 -0.270 0.000 1.568 266 M HN 0.182 nan 8.290 nan 0.000 0.456 267 L N 5.031 126.375 121.223 0.202 0.000 2.307 267 L HA 0.517 4.857 4.340 -0.001 0.000 0.284 267 L C 0.116 177.122 176.870 0.227 0.000 1.023 267 L CA -1.046 53.959 54.840 0.276 0.000 0.810 267 L CB 1.444 43.703 42.059 0.334 0.000 1.231 267 L HN 0.599 nan 8.230 nan 0.000 0.423 268 K N 1.316 121.715 120.400 -0.001 0.000 2.469 268 K HA 0.240 4.560 4.320 -0.001 0.000 0.274 268 K C -0.673 175.872 176.600 -0.090 0.000 0.983 268 K CA -0.128 55.912 56.287 -0.412 0.000 0.974 268 K CB 0.584 32.647 32.500 -0.728 0.000 0.913 268 K HN 0.542 nan 8.250 nan 0.000 0.493 269 C N 1.230 120.457 119.300 -0.121 0.000 2.913 269 C HA 0.304 4.764 4.460 -0.001 0.000 0.322 269 C C -0.218 174.870 174.990 0.164 0.000 1.292 269 C CA -1.112 57.949 59.018 0.070 0.000 1.649 269 C CB 1.462 29.197 27.740 -0.008 0.000 2.139 269 C HN 0.819 nan 8.230 nan 0.000 0.475 270 K N 0.640 121.121 120.400 0.134 0.000 2.473 270 K HA 0.298 4.618 4.320 -0.001 0.000 0.277 270 K C 0.994 177.620 176.600 0.043 0.000 1.052 270 K CA 1.600 57.946 56.287 0.097 0.000 1.114 270 K CB -0.497 32.037 32.500 0.058 0.000 0.869 270 K HN 1.247 nan 8.250 nan 0.000 0.481 271 G N 4.849 113.628 108.800 -0.035 0.000 2.144 271 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 271 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 271 G C 0.573 175.408 174.900 -0.108 0.000 0.988 271 G CA 0.255 45.293 45.100 -0.104 0.000 0.659 271 G HN 0.911 nan 8.290 nan 0.000 0.522 272 W N 0.663 121.909 121.300 -0.091 0.000 2.364 272 W HA -0.020 4.639 4.660 -0.002 0.000 0.281 272 W C 1.140 177.660 176.519 0.002 0.000 1.219 272 W CA 1.376 58.649 57.345 -0.121 0.000 1.220 272 W CB -0.621 28.651 29.460 -0.314 0.000 1.127 272 W HN 0.391 nan 8.180 nan 0.000 0.556 273 E N 0.891 120.707 120.200 -0.640 0.000 2.153 273 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 273 E C 2.312 178.810 176.600 -0.169 0.000 0.988 273 E CA 3.081 59.160 56.400 -0.534 0.000 0.811 273 E CB -0.390 28.868 29.700 -0.737 0.000 0.746 273 E HN 0.435 nan 8.360 nan 0.000 0.466 274 T N -3.184 111.294 114.554 -0.125 0.000 2.955 274 T HA 0.073 4.423 4.350 -0.001 0.000 0.251 274 T C 0.291 175.000 174.700 0.015 0.000 1.002 274 T CA -0.195 61.876 62.100 -0.050 0.000 0.970 274 T CB 0.354 69.181 68.868 -0.069 0.000 1.091 274 T HN -0.132 nan 8.240 nan 0.000 0.495 275 D N 1.051 121.479 120.400 0.047 0.000 2.453 275 D HA 0.649 5.289 4.640 -0.001 0.000 0.238 275 D C 1.081 177.495 176.300 0.190 0.000 1.088 275 D CA -0.435 53.623 54.000 0.097 0.000 0.854 275 D CB 1.523 42.370 40.800 0.079 0.000 1.076 275 D HN 0.150 nan 8.370 nan 0.000 0.533 276 A N 3.486 126.419 122.820 0.188 0.000 2.131 276 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 276 A C 1.084 178.856 177.584 0.313 0.000 1.158 276 A CA 1.140 53.324 52.037 0.246 0.000 0.665 276 A CB 0.092 19.171 19.000 0.132 0.000 0.795 276 A HN 0.501 nan 8.150 nan 0.000 0.460 277 D N -1.085 119.475 120.400 0.266 0.000 2.440 277 D HA 0.125 4.765 4.640 -0.001 0.000 0.216 277 D C 0.134 176.616 176.300 0.303 0.000 1.150 277 D CA 0.155 54.310 54.000 0.257 0.000 0.832 277 D CB 0.222 41.099 40.800 0.128 0.000 0.992 277 D HN 0.171 nan 8.370 nan 0.000 0.502 278 S N 0.748 116.624 115.700 0.293 0.000 4.120 278 S HA 0.172 4.642 4.470 -0.001 0.000 0.215 278 S C -0.977 173.560 174.600 -0.104 0.000 1.347 278 S CA -0.142 58.104 58.200 0.077 0.000 0.889 278 S CB -0.716 62.504 63.200 0.034 0.000 1.585 278 S HN 0.041 nan 8.310 nan 0.000 0.447 279 Y N 0.186 120.498 120.300 0.019 0.000 2.571 279 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 279 Y C -0.206 175.690 175.900 -0.007 0.000 1.076 279 Y CA -1.194 56.924 58.100 0.030 0.000 1.029 279 Y CB 1.685 40.165 38.460 0.033 0.000 1.308 279 Y HN 0.205 nan 8.280 nan 0.000 0.461 280 V N -1.138 118.892 119.914 0.192 0.000 2.864 280 V HA 0.588 4.707 4.120 -0.001 0.000 0.314 280 V C -1.648 174.579 176.094 0.223 0.000 1.073 280 V CA -1.223 61.165 62.300 0.146 0.000 0.956 280 V CB 2.109 33.965 31.823 0.055 0.000 1.023 280 V HN 0.724 nan 8.190 nan 0.000 0.435 281 Y N 2.702 123.058 120.300 0.093 0.000 2.320 281 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 281 Y C -0.919 175.087 175.900 0.177 0.000 1.055 281 Y CA -0.851 57.303 58.100 0.091 0.000 1.143 281 Y CB 1.661 40.122 38.460 0.003 0.000 1.193 281 Y HN 0.737 nan 8.280 nan 0.000 0.477 282 F N 5.209 124.975 119.950 -0.307 0.000 2.382 282 F HA 0.394 4.921 4.527 -0.000 0.000 0.361 282 F C -0.319 175.485 175.800 0.008 0.000 1.109 282 F CA -0.519 57.477 58.000 -0.008 0.000 1.031 282 F CB 0.824 39.928 39.000 0.175 0.000 1.234 282 F HN 0.374 nan 8.300 nan 0.000 0.445 283 T N 6.884 121.454 114.554 0.027 0.000 2.882 283 T HA 0.468 4.818 4.350 -0.001 0.000 0.287 283 T C 0.197 175.007 174.700 0.182 0.000 0.992 283 T CA -0.286 61.933 62.100 0.198 0.000 1.076 283 T CB 0.978 69.957 68.868 0.184 0.000 0.961 283 T HN 0.361 nan 8.240 nan 0.000 0.490 284 I N 2.909 123.687 120.570 0.347 0.000 2.377 284 I HA 0.380 4.550 4.170 -0.001 0.000 0.282 284 I C 0.853 177.115 176.117 0.242 0.000 1.091 284 I CA -0.729 60.774 61.300 0.338 0.000 1.207 284 I CB 0.306 38.534 38.000 0.381 0.000 1.429 284 I HN 0.657 nan 8.210 nan 0.000 0.491 285 A N 3.743 126.671 122.820 0.180 0.000 2.466 285 A HA 0.509 4.829 4.320 -0.001 0.000 0.238 285 A C 1.472 179.149 177.584 0.155 0.000 1.074 285 A CA 0.519 52.635 52.037 0.132 0.000 0.774 285 A CB 0.559 19.614 19.000 0.092 0.000 1.015 285 A HN 0.805 nan 8.150 nan 0.000 0.498 286 A N 1.552 124.429 122.820 0.096 0.000 1.855 286 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 286 A C 1.821 179.488 177.584 0.138 0.000 1.191 286 A CA 1.810 53.899 52.037 0.088 0.000 0.613 286 A CB -0.729 18.280 19.000 0.014 0.000 0.829 286 A HN 1.024 nan 8.150 nan 0.000 0.442 287 N N -0.513 118.255 118.700 0.113 0.000 2.409 287 N HA -0.057 4.683 4.740 -0.001 0.000 0.179 287 N C 0.991 176.596 175.510 0.157 0.000 1.032 287 N CA 1.011 54.134 53.050 0.122 0.000 0.898 287 N CB -0.395 38.139 38.487 0.079 0.000 0.971 287 N HN 0.355 nan 8.380 nan 0.000 0.441 288 M N -0.543 119.159 119.600 0.170 0.000 2.608 288 M HA 0.073 4.552 4.480 -0.001 0.000 0.224 288 M C 1.110 177.549 176.300 0.231 0.000 1.204 288 M CA -0.158 55.239 55.300 0.163 0.000 0.984 288 M CB -0.945 31.726 32.600 0.119 0.000 1.691 288 M HN 0.356 nan 8.290 nan 0.000 0.469 289 W N 2.649 123.994 121.300 0.075 0.000 2.407 289 W HA -0.050 4.610 4.660 0.000 0.000 0.305 289 W C -1.127 175.445 176.519 0.089 0.000 1.196 289 W CA 1.208 58.607 57.345 0.090 0.000 1.311 289 W CB -0.921 28.595 29.460 0.093 0.000 1.135 289 W HN 0.174 nan 8.180 nan 0.000 0.514 290 P HA -0.193 nan 4.420 nan 0.000 0.218 290 P C 1.231 178.427 177.300 -0.173 0.000 1.149 290 P CA 2.027 65.029 63.100 -0.162 0.000 0.817 290 P CB -0.170 31.532 31.700 0.004 0.000 0.785 291 Q N -0.761 118.993 119.800 -0.076 0.000 2.124 291 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 291 Q C 2.091 177.876 176.000 -0.359 0.000 0.977 291 Q CA 1.302 57.071 55.803 -0.056 0.000 0.850 291 Q CB -0.824 27.978 28.738 0.106 0.000 0.901 291 Q HN 0.274 nan 8.270 nan 0.000 0.429 292 I N -0.705 119.676 120.570 -0.314 0.000 2.252 292 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 292 I C 1.906 177.747 176.117 -0.461 0.000 1.102 292 I CA 0.620 61.724 61.300 -0.326 0.000 1.385 292 I CB -0.271 37.666 38.000 -0.105 0.000 1.064 292 I HN 0.266 nan 8.210 nan 0.000 0.414 293 C N 0.750 119.695 119.300 -0.592 0.000 2.419 293 C HA -0.152 4.308 4.460 -0.001 0.000 0.281 293 C C 2.295 177.057 174.990 -0.381 0.000 1.336 293 C CA 0.641 59.350 59.018 -0.515 0.000 1.770 293 C CB -1.120 26.308 27.740 -0.520 0.000 1.929 293 C HN 0.518 nan 8.230 nan 0.000 0.509 294 D N -0.009 120.192 120.400 -0.332 0.000 2.183 294 D HA -0.087 4.552 4.640 -0.001 0.000 0.203 294 D C 2.060 178.217 176.300 -0.238 0.000 0.969 294 D CA 0.786 54.657 54.000 -0.214 0.000 0.842 294 D CB -0.389 40.373 40.800 -0.063 0.000 0.957 294 D HN 0.486 nan 8.370 nan 0.000 0.484 295 M N 0.321 119.663 119.600 -0.431 0.000 2.248 295 M HA -0.069 4.411 4.480 -0.001 0.000 0.265 295 M C 1.223 177.321 176.300 -0.336 0.000 1.079 295 M CA 0.874 55.906 55.300 -0.448 0.000 1.150 295 M CB 0.225 32.374 32.600 -0.752 0.000 1.366 295 M HN -0.135 nan 8.290 nan 0.000 0.433 296 I N 0.780 121.136 120.570 -0.357 0.000 3.241 296 I HA -0.136 4.034 4.170 -0.001 0.000 0.280 296 I C 0.352 176.345 176.117 -0.206 0.000 1.320 296 I CA 0.802 61.918 61.300 -0.307 0.000 1.413 296 I CB -2.148 35.667 38.000 -0.307 0.000 1.060 296 I HN 0.396 nan 8.210 nan 0.000 0.500 297 D N 2.158 122.451 120.400 -0.179 0.000 2.837 297 D HA -0.224 4.415 4.640 -0.001 0.000 0.230 297 D C 0.149 176.313 176.300 -0.226 0.000 1.152 297 D CA 0.861 54.786 54.000 -0.125 0.000 0.736 297 D CB -0.871 39.916 40.800 -0.022 0.000 1.084 297 D HN 0.417 nan 8.370 nan 0.000 0.429 298 K N -0.053 120.106 120.400 -0.401 0.000 2.675 298 K HA 0.233 4.553 4.320 -0.001 0.000 0.224 298 K C -2.134 174.112 176.600 -0.591 0.000 1.003 298 K CA -1.297 54.615 56.287 -0.626 0.000 1.034 298 K CB 1.959 33.761 32.500 -1.164 0.000 1.218 298 K HN -0.060 nan 8.250 nan 0.000 0.507 299 P HA 0.045 nan 4.420 nan 0.000 0.253 299 P C 0.104 177.299 177.300 -0.174 0.000 1.260 299 P CA 0.303 63.262 63.100 -0.235 0.000 0.800 299 P CB 0.523 32.135 31.700 -0.146 0.000 1.162 300 E N -0.701 119.346 120.200 -0.255 0.000 2.150 300 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 300 E C 1.179 177.836 176.600 0.094 0.000 0.985 300 E CA 1.134 57.469 56.400 -0.108 0.000 0.814 300 E CB -0.525 29.083 29.700 -0.153 0.000 0.752 300 E HN 0.311 nan 8.360 nan 0.000 0.466 301 W N 1.319 122.564 121.300 -0.091 0.000 2.800 301 W HA 0.079 4.740 4.660 0.002 0.000 0.249 301 W C 1.161 177.809 176.519 0.216 0.000 1.294 301 W CA 0.237 57.607 57.345 0.041 0.000 1.402 301 W CB -0.330 29.141 29.460 0.018 0.000 1.126 301 W HN 0.106 nan 8.180 nan 0.000 0.652 302 K N -0.056 120.494 120.400 0.251 0.000 2.288 302 K HA -0.098 4.221 4.320 -0.001 0.000 0.201 302 K C 0.766 177.496 176.600 0.217 0.000 1.048 302 K CA 1.258 57.658 56.287 0.189 0.000 0.956 302 K CB 0.014 32.542 32.500 0.046 0.000 0.746 302 K HN 0.086 nan 8.250 nan 0.000 0.461 303 D N 0.007 120.528 120.400 0.201 0.000 2.479 303 D HA -0.026 4.613 4.640 -0.001 0.000 0.221 303 D C 0.060 176.469 176.300 0.182 0.000 1.104 303 D CA 0.051 54.148 54.000 0.160 0.000 0.849 303 D CB 0.224 41.088 40.800 0.106 0.000 1.072 303 D HN 0.029 nan 8.370 nan 0.000 0.502 304 D N 2.765 123.319 120.400 0.258 0.000 2.434 304 D HA -0.001 4.638 4.640 -0.001 0.000 0.252 304 D C -1.263 175.163 176.300 0.209 0.000 1.185 304 D CA -1.253 52.915 54.000 0.280 0.000 0.886 304 D CB 2.067 43.161 40.800 0.491 0.000 1.148 304 D HN -0.023 nan 8.370 nan 0.000 0.483 305 P HA -0.089 nan 4.420 nan 0.000 0.222 305 P C 0.549 177.807 177.300 -0.069 0.000 1.147 305 P CA 0.594 63.707 63.100 0.022 0.000 0.790 305 P CB 0.288 31.990 31.700 0.004 0.000 0.780 306 A N -2.499 120.241 122.820 -0.133 0.000 2.345 306 A HA 0.166 4.485 4.320 -0.001 0.000 0.225 306 A C 1.041 178.226 177.584 -0.665 0.000 1.243 306 A CA 0.082 51.886 52.037 -0.390 0.000 0.875 306 A CB -0.710 18.008 19.000 -0.470 0.000 0.929 306 A HN 0.132 nan 8.150 nan 0.000 0.502 307 Y N -1.006 119.174 120.300 -0.201 0.000 2.435 307 Y HA 0.040 4.590 4.550 0.000 0.000 0.270 307 Y C 1.863 177.520 175.900 -0.405 0.000 1.093 307 Y CA 0.163 58.072 58.100 -0.318 0.000 1.226 307 Y CB 0.366 38.711 38.460 -0.193 0.000 1.289 307 Y HN 0.458 nan 8.280 nan 0.000 0.529 308 N N -0.052 118.633 118.700 -0.026 0.000 2.412 308 N HA 0.030 4.770 4.740 -0.001 0.000 0.184 308 N C -0.112 175.268 175.510 -0.217 0.000 1.101 308 N CA 0.519 53.526 53.050 -0.071 0.000 0.881 308 N CB -0.330 38.289 38.487 0.222 0.000 0.969 308 N HN -0.026 nan 8.380 nan 0.000 0.459 309 T N -0.100 114.315 114.554 -0.232 0.000 2.888 309 T HA 0.278 4.627 4.350 -0.001 0.000 0.284 309 T C 0.307 174.884 174.700 -0.205 0.000 1.017 309 T CA -0.783 61.222 62.100 -0.158 0.000 1.022 309 T CB 1.499 70.309 68.868 -0.097 0.000 1.013 309 T HN 0.021 nan 8.240 nan 0.000 0.465 310 F N 1.718 121.531 119.950 -0.229 0.000 2.134 310 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 310 F C 1.976 177.662 175.800 -0.190 0.000 1.097 310 F CA 1.565 59.439 58.000 -0.210 0.000 1.264 310 F CB -0.040 38.880 39.000 -0.134 0.000 1.001 310 F HN 0.574 nan 8.300 nan 0.000 0.479 311 E N -0.080 120.054 120.200 -0.110 0.000 2.274 311 E HA -0.006 4.344 4.350 -0.001 0.000 0.194 311 E C 2.346 178.784 176.600 -0.270 0.000 0.996 311 E CA 0.986 57.274 56.400 -0.186 0.000 0.840 311 E CB -0.691 28.978 29.700 -0.052 0.000 0.772 311 E HN 0.508 nan 8.360 nan 0.000 0.491 312 G N 0.018 108.649 108.800 -0.282 0.000 2.453 312 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.215 312 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.215 312 G C 1.514 176.138 174.900 -0.461 0.000 1.147 312 G CA -0.078 44.824 45.100 -0.331 0.000 0.802 312 G HN 0.071 nan 8.290 nan 0.000 0.535 313 R N -0.257 119.934 120.500 -0.515 0.000 2.200 313 R HA 0.114 4.454 4.340 -0.001 0.000 0.208 313 R C 2.294 178.271 176.300 -0.538 0.000 1.033 313 R CA 0.227 55.983 56.100 -0.574 0.000 1.000 313 R CB -0.270 29.671 30.300 -0.598 0.000 0.906 313 R HN 0.239 nan 8.270 nan 0.000 0.462 314 V N 2.829 122.396 119.914 -0.578 0.000 3.026 314 V HA -0.172 3.947 4.120 -0.001 0.000 0.265 314 V C 0.997 176.878 176.094 -0.354 0.000 1.121 314 V CA 2.025 64.007 62.300 -0.530 0.000 1.142 314 V CB -0.292 31.171 31.823 -0.600 0.000 0.730 314 V HN 0.397 nan 8.190 nan 0.000 0.503 315 D N -0.336 119.861 120.400 -0.338 0.000 2.395 315 D HA 0.016 4.656 4.640 -0.001 0.000 0.213 315 D C 0.931 177.070 176.300 -0.268 0.000 1.110 315 D CA 0.003 53.845 54.000 -0.264 0.000 0.835 315 D CB -0.032 40.630 40.800 -0.229 0.000 0.965 315 D HN 0.668 nan 8.370 nan 0.000 0.505 316 K N -0.079 120.127 120.400 -0.324 0.000 2.788 316 K HA 0.168 4.488 4.320 -0.001 0.000 0.190 316 K C 0.651 177.045 176.600 -0.343 0.000 1.143 316 K CA -0.525 55.581 56.287 -0.302 0.000 1.099 316 K CB 0.042 32.367 32.500 -0.291 0.000 0.767 316 K HN -0.193 nan 8.250 nan 0.000 0.466 317 L N 1.028 122.031 121.223 -0.366 0.000 2.081 317 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 317 L C 1.865 178.496 176.870 -0.399 0.000 1.080 317 L CA 1.824 56.427 54.840 -0.394 0.000 0.754 317 L CB -0.325 41.590 42.059 -0.242 0.000 0.893 317 L HN 0.423 nan 8.230 nan 0.000 0.433 318 M N -1.811 117.526 119.600 -0.438 0.000 2.541 318 M HA 0.016 4.496 4.480 -0.001 0.000 0.252 318 M C 1.344 177.480 176.300 -0.273 0.000 1.125 318 M CA 0.489 55.483 55.300 -0.510 0.000 1.091 318 M CB -0.904 31.020 32.600 -1.126 0.000 1.420 318 M HN 0.126 nan 8.290 nan 0.000 0.486 319 D N 0.893 121.162 120.400 -0.219 0.000 2.120 319 D HA -0.037 4.602 4.640 -0.001 0.000 0.202 319 D C 2.025 178.293 176.300 -0.054 0.000 0.972 319 D CA 0.850 54.789 54.000 -0.102 0.000 0.837 319 D CB 0.061 40.809 40.800 -0.088 0.000 0.989 319 D HN 0.380 nan 8.370 nan 0.000 0.469 320 I N -0.386 120.084 120.570 -0.167 0.000 2.163 320 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 320 I C 1.956 178.017 176.117 -0.093 0.000 1.081 320 I CA 1.191 62.410 61.300 -0.135 0.000 1.353 320 I CB -0.140 37.636 38.000 -0.373 0.000 1.054 320 I HN -0.136 nan 8.210 nan 0.000 0.407 321 F N 0.942 120.839 119.950 -0.088 0.000 2.161 321 F HA -0.238 4.289 4.527 -0.001 0.000 0.300 321 F C 2.690 178.427 175.800 -0.105 0.000 1.089 321 F CA 1.430 59.361 58.000 -0.116 0.000 1.282 321 F CB -0.370 38.526 39.000 -0.174 0.000 1.010 321 F HN 0.104 nan 8.300 nan 0.000 0.485 322 S N -0.225 115.531 115.700 0.093 0.000 2.402 322 S HA -0.159 4.311 4.470 -0.001 0.000 0.229 322 S C 1.637 176.291 174.600 0.091 0.000 1.021 322 S CA 0.876 59.123 58.200 0.077 0.000 0.974 322 S CB -0.482 62.763 63.200 0.074 0.000 0.800 322 S HN 0.372 nan 8.310 nan 0.000 0.484 323 F N 2.628 122.550 119.950 -0.047 0.000 2.149 323 F HA 0.181 4.707 4.527 -0.002 0.000 0.294 323 F C 1.831 177.535 175.800 -0.161 0.000 1.095 323 F CA 0.659 58.620 58.000 -0.064 0.000 1.276 323 F CB -0.531 38.462 39.000 -0.012 0.000 1.023 323 F HN 0.180 nan 8.300 nan 0.000 0.480 324 I N -0.286 120.038 120.570 -0.411 0.000 2.700 324 I HA -0.208 3.962 4.170 -0.001 0.000 0.261 324 I C 2.066 177.559 176.117 -1.040 0.000 1.219 324 I CA 1.648 62.492 61.300 -0.760 0.000 1.463 324 I CB -0.535 37.071 38.000 -0.658 0.000 1.092 324 I HN 0.392 nan 8.210 nan 0.000 0.452 325 E N 0.908 120.750 120.200 -0.596 0.000 2.107 325 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 325 E C 2.014 178.410 176.600 -0.340 0.000 0.982 325 E CA 1.774 57.909 56.400 -0.441 0.000 0.809 325 E CB -0.032 29.597 29.700 -0.118 0.000 0.756 325 E HN 0.735 nan 8.360 nan 0.000 0.459 326 T N -1.135 113.233 114.554 -0.309 0.000 2.995 326 T HA -0.035 4.315 4.350 -0.001 0.000 0.269 326 T C 1.676 176.273 174.700 -0.171 0.000 1.091 326 T CA 0.745 62.742 62.100 -0.171 0.000 1.128 326 T CB -0.051 68.751 68.868 -0.110 0.000 0.891 326 T HN -0.041 nan 8.240 nan 0.000 0.492 327 K N 0.578 120.783 120.400 -0.325 0.000 2.148 327 K HA 0.142 4.461 4.320 -0.001 0.000 0.204 327 K C 1.328 178.083 176.600 0.258 0.000 1.050 327 K CA 0.879 57.130 56.287 -0.061 0.000 0.942 327 K CB -0.395 32.081 32.500 -0.039 0.000 0.724 327 K HN 0.354 nan 8.250 nan 0.000 0.446 328 F N 0.053 120.066 119.950 0.105 0.000 2.780 328 F HA 0.224 4.750 4.527 -0.001 0.000 0.299 328 F C 1.882 177.725 175.800 0.072 0.000 1.146 328 F CA -0.280 57.795 58.000 0.125 0.000 1.428 328 F CB -1.165 37.897 39.000 0.103 0.000 1.115 328 F HN -0.057 nan 8.300 nan 0.000 0.583 329 A N -0.317 122.633 122.820 0.217 0.000 2.076 329 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 329 A C 1.691 179.350 177.584 0.124 0.000 1.160 329 A CA 2.197 54.336 52.037 0.170 0.000 0.653 329 A CB -0.618 18.460 19.000 0.129 0.000 0.801 329 A HN 0.283 nan 8.150 nan 0.000 0.455 330 D N -1.563 118.893 120.400 0.092 0.000 2.433 330 D HA 0.198 4.838 4.640 -0.001 0.000 0.211 330 D C -0.037 176.275 176.300 0.019 0.000 1.114 330 D CA 0.185 54.208 54.000 0.038 0.000 0.837 330 D CB 0.221 41.022 40.800 0.002 0.000 0.984 330 D HN 0.347 nan 8.370 nan 0.000 0.505 331 K N 0.651 121.080 120.400 0.049 0.000 2.259 331 K HA 0.330 4.649 4.320 -0.001 0.000 0.252 331 K C -0.595 176.028 176.600 0.040 0.000 0.936 331 K CA -1.003 55.298 56.287 0.023 0.000 0.810 331 K CB 1.859 34.360 32.500 0.001 0.000 1.143 331 K HN -0.009 nan 8.250 nan 0.000 0.427 332 D N 0.872 121.291 120.400 0.032 0.000 2.414 332 D HA -0.037 4.602 4.640 -0.001 0.000 0.251 332 D C 0.845 177.122 176.300 -0.039 0.000 1.252 332 D CA -0.305 53.709 54.000 0.022 0.000 0.999 332 D CB 0.633 41.476 40.800 0.071 0.000 1.093 332 D HN 0.533 nan 8.370 nan 0.000 0.515 333 K N -0.683 119.629 120.400 -0.146 0.000 2.283 333 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 333 K C 1.475 177.880 176.600 -0.324 0.000 1.048 333 K CA 0.916 57.031 56.287 -0.288 0.000 0.948 333 K CB -0.430 31.834 32.500 -0.393 0.000 0.742 333 K HN 0.359 nan 8.250 nan 0.000 0.458 334 F N 2.264 122.226 119.950 0.021 0.000 2.335 334 F HA 0.123 4.649 4.527 -0.001 0.000 0.296 334 F C 2.104 177.921 175.800 0.028 0.000 1.091 334 F CA 0.624 58.639 58.000 0.025 0.000 1.399 334 F CB -0.116 38.898 39.000 0.025 0.000 1.067 334 F HN 0.029 nan 8.300 nan 0.000 0.520 335 E N 0.200 120.502 120.200 0.170 0.000 2.072 335 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 335 E C 2.366 179.035 176.600 0.116 0.000 0.985 335 E CA 1.225 57.691 56.400 0.108 0.000 0.801 335 E CB -0.309 29.422 29.700 0.052 0.000 0.750 335 E HN 0.145 nan 8.360 nan 0.000 0.452 336 V N 1.183 121.119 119.914 0.038 0.000 2.343 336 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 336 V C 2.234 178.357 176.094 0.048 0.000 1.051 336 V CA 2.130 64.416 62.300 -0.024 0.000 1.036 336 V CB -0.603 30.938 31.823 -0.469 0.000 0.654 336 V HN 0.345 nan 8.190 nan 0.000 0.451 337 T N -0.856 113.721 114.554 0.037 0.000 2.867 337 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 337 T C 1.842 176.628 174.700 0.143 0.000 1.057 337 T CA 1.559 63.706 62.100 0.079 0.000 1.136 337 T CB -0.117 68.795 68.868 0.073 0.000 0.874 337 T HN 0.611 nan 8.240 nan 0.000 0.466 338 E N -0.363 119.942 120.200 0.175 0.000 2.072 338 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 338 E C 1.772 178.535 176.600 0.271 0.000 0.982 338 E CA 0.683 57.193 56.400 0.184 0.000 0.803 338 E CB -0.113 29.680 29.700 0.155 0.000 0.755 338 E HN 0.542 nan 8.360 nan 0.000 0.453 339 W N 0.466 121.818 121.300 0.087 0.000 2.632 339 W HA -0.006 4.653 4.660 -0.002 0.000 0.248 339 W C 1.258 177.924 176.519 0.246 0.000 1.259 339 W CA 1.319 58.748 57.345 0.140 0.000 1.288 339 W CB -0.047 29.476 29.460 0.105 0.000 1.136 339 W HN 0.169 nan 8.180 nan 0.000 0.640 340 A N -1.526 121.468 122.820 0.291 0.000 2.242 340 A HA 0.468 4.788 4.320 -0.001 0.000 0.205 340 A C 1.799 179.521 177.584 0.230 0.000 1.353 340 A CA 0.483 52.658 52.037 0.231 0.000 1.005 340 A CB -0.738 18.343 19.000 0.134 0.000 1.127 340 A HN 0.063 nan 8.150 nan 0.000 0.498 341 A N 1.025 123.946 122.820 0.167 0.000 2.015 341 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 341 A C 2.041 179.671 177.584 0.076 0.000 1.163 341 A CA 1.519 53.620 52.037 0.106 0.000 0.646 341 A CB -0.591 18.461 19.000 0.086 0.000 0.806 341 A HN 0.704 nan 8.150 nan 0.000 0.448 342 Q N -1.780 118.053 119.800 0.056 0.000 2.291 342 Q HA -0.158 4.181 4.340 -0.001 0.000 0.205 342 Q C 1.034 176.903 176.000 -0.219 0.000 0.970 342 Q CA 1.514 57.252 55.803 -0.109 0.000 0.876 342 Q CB -0.513 28.104 28.738 -0.202 0.000 0.935 342 Q HN 0.795 nan 8.270 nan 0.000 0.455 343 Y N 0.328 120.638 120.300 0.018 0.000 2.462 343 Y HA 0.320 4.869 4.550 -0.002 0.000 0.261 343 Y C 1.527 177.428 175.900 0.002 0.000 1.146 343 Y CA 0.173 58.276 58.100 0.005 0.000 1.283 343 Y CB 0.708 39.163 38.460 -0.009 0.000 1.090 343 Y HN 0.277 nan 8.280 nan 0.000 0.526 344 G N 1.344 110.217 108.800 0.122 0.000 2.179 344 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.257 344 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.257 344 G C 0.130 175.064 174.900 0.058 0.000 1.010 344 G CA 0.089 45.232 45.100 0.072 0.000 0.736 344 G HN 0.355 nan 8.290 nan 0.000 0.513 345 I N 1.830 122.437 120.570 0.061 0.000 2.618 345 I HA 0.142 4.311 4.170 -0.001 0.000 0.284 345 I C -0.962 175.093 176.117 -0.104 0.000 1.146 345 I CA -1.625 59.650 61.300 -0.042 0.000 1.425 345 I CB 0.830 38.767 38.000 -0.105 0.000 1.383 345 I HN -0.052 nan 8.210 nan 0.000 0.562 346 P HA -0.004 nan 4.420 nan 0.000 0.235 346 P C -0.481 176.713 177.300 -0.175 0.000 1.720 346 P CA -0.033 63.007 63.100 -0.099 0.000 1.003 346 P CB -0.360 31.316 31.700 -0.039 0.000 1.968 347 C N 1.599 120.789 119.300 -0.184 0.000 2.382 347 C HA 0.862 5.321 4.460 -0.001 0.000 0.327 347 C C 0.421 175.413 174.990 0.002 0.000 1.250 347 C CA 0.018 58.959 59.018 -0.128 0.000 1.707 347 C CB 0.617 28.273 27.740 -0.140 0.000 2.272 347 C HN 0.542 nan 8.230 nan 0.000 0.506 348 G N 5.887 114.723 108.800 0.060 0.000 2.706 348 G HA2 0.713 4.673 3.960 -0.001 0.000 0.297 348 G HA3 0.713 4.673 3.960 -0.001 0.000 0.297 348 G C -3.300 171.628 174.900 0.046 0.000 1.403 348 G CA -0.822 44.309 45.100 0.053 0.000 0.954 348 G HN 0.603 nan 8.290 nan 0.000 0.500 349 P HA 0.263 nan 4.420 nan 0.000 0.278 349 P C 0.040 177.326 177.300 -0.023 0.000 1.238 349 P CA -0.308 62.740 63.100 -0.087 0.000 0.794 349 P CB 1.749 33.280 31.700 -0.282 0.000 0.955 350 V N 4.642 124.556 119.914 -0.000 0.000 2.421 350 V HA 0.034 4.154 4.120 -0.001 0.000 0.271 350 V C 0.970 177.069 176.094 0.008 0.000 1.031 350 V CA 0.333 62.646 62.300 0.021 0.000 1.032 350 V CB -0.454 31.406 31.823 0.062 0.000 1.009 350 V HN 0.481 nan 8.190 nan 0.000 0.477 351 M N 4.761 124.375 119.600 0.024 0.000 2.146 351 M HA 0.266 4.745 4.480 -0.001 0.000 0.357 351 M C 0.584 176.916 176.300 0.054 0.000 1.261 351 M CA 0.242 55.578 55.300 0.060 0.000 1.106 351 M CB 1.224 33.869 32.600 0.074 0.000 1.612 351 M HN 0.766 nan 8.290 nan 0.000 0.470 352 S N 3.206 118.953 115.700 0.078 0.000 2.603 352 S HA 0.268 4.737 4.470 -0.001 0.000 0.268 352 S C 1.200 175.831 174.600 0.053 0.000 1.317 352 S CA -0.648 57.592 58.200 0.067 0.000 1.012 352 S CB 0.974 64.227 63.200 0.088 0.000 0.926 352 S HN 0.632 nan 8.310 nan 0.000 0.539 353 M N 1.285 120.906 119.600 0.036 0.000 2.213 353 M HA -0.026 4.453 4.480 -0.001 0.000 0.263 353 M C 2.032 178.344 176.300 0.020 0.000 1.062 353 M CA 1.604 56.914 55.300 0.016 0.000 1.105 353 M CB -1.615 30.991 32.600 0.010 0.000 1.385 353 M HN 0.947 nan 8.290 nan 0.000 0.417 354 K N 0.501 120.941 120.400 0.065 0.000 2.026 354 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 354 K C 1.780 178.470 176.600 0.150 0.000 1.048 354 K CA 1.557 57.920 56.287 0.127 0.000 0.929 354 K CB 0.034 32.616 32.500 0.137 0.000 0.713 354 K HN 0.356 nan 8.250 nan 0.000 0.439 355 E N 0.513 120.785 120.200 0.121 0.000 2.110 355 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 355 E C 2.064 178.706 176.600 0.069 0.000 0.988 355 E CA 1.256 57.731 56.400 0.125 0.000 0.804 355 E CB -0.030 29.771 29.700 0.170 0.000 0.745 355 E HN 0.302 nan 8.360 nan 0.000 0.458 356 L N 0.333 121.571 121.223 0.026 0.000 2.109 356 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 356 L C 2.534 179.347 176.870 -0.096 0.000 1.086 356 L CA 0.763 55.592 54.840 -0.018 0.000 0.760 356 L CB -0.364 41.685 42.059 -0.017 0.000 0.910 356 L HN 0.126 nan 8.230 nan 0.000 0.437 357 A N -0.782 121.916 122.820 -0.203 0.000 1.972 357 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 357 A C 1.717 178.950 177.584 -0.585 0.000 1.169 357 A CA 1.420 53.189 52.037 -0.446 0.000 0.635 357 A CB -0.499 18.110 19.000 -0.653 0.000 0.810 357 A HN 0.510 nan 8.150 nan 0.000 0.446 358 H N -1.442 117.634 119.070 0.010 0.000 2.784 358 H HA 0.146 4.701 4.556 -0.001 0.000 0.273 358 H C -0.662 174.663 175.328 -0.006 0.000 1.112 358 H CA -0.437 55.613 56.048 0.002 0.000 1.162 358 H CB -0.176 29.589 29.762 0.006 0.000 1.586 358 H HN 0.537 nan 8.280 nan 0.000 0.548 359 D N 2.583 123.006 120.400 0.038 0.000 2.417 359 D HA 0.021 4.661 4.640 -0.001 0.000 0.250 359 D C -1.412 174.890 176.300 0.003 0.000 1.166 359 D CA -1.461 52.550 54.000 0.018 0.000 0.881 359 D CB 1.774 42.578 40.800 0.007 0.000 1.164 359 D HN -0.006 nan 8.370 nan 0.000 0.467 360 P HA -0.129 nan 4.420 nan 0.000 0.215 360 P C 1.205 178.494 177.300 -0.018 0.000 1.153 360 P CA 0.888 63.982 63.100 -0.011 0.000 0.853 360 P CB 0.204 31.893 31.700 -0.017 0.000 0.788 361 S N -0.573 115.115 115.700 -0.020 0.000 2.359 361 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 361 S C 1.844 176.427 174.600 -0.028 0.000 1.035 361 S CA 1.158 59.344 58.200 -0.022 0.000 1.018 361 S CB -1.168 62.022 63.200 -0.018 0.000 0.876 361 S HN 0.105 nan 8.310 nan 0.000 0.448 362 L N 1.012 122.218 121.223 -0.028 0.000 2.131 362 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 362 L C 2.675 179.517 176.870 -0.047 0.000 1.092 362 L CA 1.140 55.956 54.840 -0.039 0.000 0.759 362 L CB -0.446 41.589 42.059 -0.040 0.000 0.903 362 L HN 0.346 nan 8.230 nan 0.000 0.435 363 Q N -0.195 119.581 119.800 -0.040 0.000 2.083 363 Q HA -0.215 4.125 4.340 -0.001 0.000 0.198 363 Q C 2.250 178.224 176.000 -0.043 0.000 0.969 363 Q CA 1.311 57.089 55.803 -0.042 0.000 0.838 363 Q CB -0.049 28.672 28.738 -0.030 0.000 0.900 363 Q HN 0.318 nan 8.270 nan 0.000 0.436 364 K N 0.800 121.178 120.400 -0.036 0.000 2.063 364 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 364 K C 1.779 178.354 176.600 -0.042 0.000 1.048 364 K CA 1.700 57.966 56.287 -0.036 0.000 0.928 364 K CB -0.009 32.474 32.500 -0.029 0.000 0.713 364 K HN 0.267 nan 8.250 nan 0.000 0.442 365 V N -2.729 117.157 119.914 -0.046 0.000 3.623 365 V HA 0.299 4.418 4.120 -0.001 0.000 0.271 365 V C 0.936 176.991 176.094 -0.066 0.000 1.248 365 V CA 0.679 62.947 62.300 -0.053 0.000 1.156 365 V CB -0.304 31.489 31.823 -0.051 0.000 0.870 365 V HN 0.468 nan 8.190 nan 0.000 0.453 366 G N 0.045 108.803 108.800 -0.070 0.000 2.136 366 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 366 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 366 G C 0.490 175.331 174.900 -0.097 0.000 0.989 366 G CA 0.708 45.755 45.100 -0.088 0.000 0.682 366 G HN 0.553 nan 8.290 nan 0.000 0.522 367 T N -0.749 113.754 114.554 -0.085 0.000 2.939 367 T HA 0.267 4.617 4.350 -0.001 0.000 0.254 367 T C 1.180 175.833 174.700 -0.078 0.000 1.041 367 T CA 1.080 63.128 62.100 -0.087 0.000 1.142 367 T CB 0.457 69.277 68.868 -0.081 0.000 0.874 367 T HN 0.320 nan 8.240 nan 0.000 0.452 368 V N 2.994 122.865 119.914 -0.072 0.000 2.383 368 V HA 0.467 4.587 4.120 -0.001 0.000 0.275 368 V C -0.443 175.605 176.094 -0.077 0.000 1.036 368 V CA -0.623 61.635 62.300 -0.070 0.000 0.889 368 V CB 1.414 33.194 31.823 -0.071 0.000 0.985 368 V HN 0.081 nan 8.190 nan 0.000 0.459 369 V N 4.078 123.941 119.914 -0.085 0.000 2.604 369 V HA 0.408 4.528 4.120 -0.001 0.000 0.305 369 V C -0.045 175.982 176.094 -0.113 0.000 1.043 369 V CA -0.809 61.426 62.300 -0.107 0.000 0.888 369 V CB 1.995 33.726 31.823 -0.153 0.000 0.995 369 V HN 0.929 nan 8.190 nan 0.000 0.429 370 E N 3.064 123.201 120.200 -0.106 0.000 2.152 370 E HA 0.399 4.749 4.350 -0.001 0.000 0.285 370 E C -1.029 175.471 176.600 -0.167 0.000 1.043 370 E CA -0.388 55.939 56.400 -0.122 0.000 0.839 370 E CB 1.383 31.042 29.700 -0.069 0.000 1.069 370 E HN 0.528 nan 8.360 nan 0.000 0.399 371 V N 5.291 125.033 119.914 -0.286 0.000 2.461 371 V HA 0.058 4.178 4.120 -0.001 0.000 0.275 371 V C 0.180 176.165 176.094 -0.181 0.000 1.047 371 V CA -0.645 61.484 62.300 -0.284 0.000 0.955 371 V CB 1.409 32.932 31.823 -0.500 0.000 0.988 371 V HN 0.493 nan 8.190 nan 0.000 0.471 372 V N 4.710 124.571 119.914 -0.088 0.000 2.397 372 V HA 0.165 4.284 4.120 -0.001 0.000 0.262 372 V C 0.191 176.290 176.094 0.008 0.000 1.047 372 V CA 0.176 62.457 62.300 -0.031 0.000 1.003 372 V CB 0.736 32.549 31.823 -0.017 0.000 1.037 372 V HN 0.907 nan 8.190 nan 0.000 0.480 373 D N 4.576 125.000 120.400 0.041 0.000 2.420 373 D HA 0.156 4.795 4.640 -0.001 0.000 0.255 373 D C 1.096 177.445 176.300 0.082 0.000 1.185 373 D CA -0.440 53.617 54.000 0.095 0.000 0.904 373 D CB 1.503 42.416 40.800 0.189 0.000 1.102 373 D HN 0.663 nan 8.370 nan 0.000 0.534 374 E N 4.000 124.238 120.200 0.065 0.000 2.358 374 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 374 E C 1.191 177.823 176.600 0.053 0.000 1.010 374 E CA 0.277 56.707 56.400 0.051 0.000 0.856 374 E CB 0.251 29.974 29.700 0.039 0.000 0.795 374 E HN 0.397 nan 8.360 nan 0.000 0.504 375 I N 1.319 121.928 120.570 0.065 0.000 2.296 375 I HA -0.057 4.113 4.170 -0.001 0.000 0.242 375 I C 2.337 178.493 176.117 0.065 0.000 1.087 375 I CA 0.975 62.311 61.300 0.060 0.000 1.393 375 I CB -0.825 37.213 38.000 0.063 0.000 1.093 375 I HN 0.104 nan 8.210 nan 0.000 0.421 376 R N 0.486 121.039 120.500 0.088 0.000 2.282 376 R HA 0.398 4.738 4.340 -0.001 0.000 0.195 376 R C 0.507 176.864 176.300 0.095 0.000 0.909 376 R CA 0.544 56.699 56.100 0.091 0.000 1.039 376 R CB 0.412 30.778 30.300 0.110 0.000 1.015 376 R HN 0.418 nan 8.270 nan 0.000 0.513 377 G N 1.575 110.435 108.800 0.099 0.000 2.697 377 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 377 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 377 G C -1.264 173.716 174.900 0.133 0.000 1.179 377 G CA -1.107 44.051 45.100 0.096 0.000 0.765 377 G HN 0.099 nan 8.290 nan 0.000 0.649 378 N N 0.876 119.633 118.700 0.094 0.000 2.492 378 N HA 0.510 5.250 4.740 -0.001 0.000 0.260 378 N C 0.497 176.084 175.510 0.127 0.000 1.215 378 N CA 0.860 53.950 53.050 0.067 0.000 0.923 378 N CB 0.619 39.114 38.487 0.013 0.000 1.092 378 N HN 0.990 nan 8.380 nan 0.000 0.448 379 H N -1.513 117.587 119.070 0.049 0.000 2.946 379 H HA 0.639 5.194 4.556 -0.001 0.000 0.365 379 H C -0.877 174.472 175.328 0.035 0.000 1.197 379 H CA -1.048 55.032 56.048 0.052 0.000 1.131 379 H CB 0.661 30.464 29.762 0.067 0.000 1.849 379 H HN 0.235 nan 8.280 nan 0.000 0.555 380 L N 0.613 121.903 121.223 0.113 0.000 2.399 380 L HA 0.596 4.936 4.340 -0.001 0.000 0.265 380 L C 0.300 177.246 176.870 0.126 0.000 1.089 380 L CA -0.466 54.393 54.840 0.031 0.000 0.802 380 L CB 1.707 43.772 42.059 0.010 0.000 1.180 380 L HN 0.866 nan 8.230 nan 0.000 0.454 381 T N -0.061 114.513 114.554 0.034 0.000 2.769 381 T HA 0.432 4.781 4.350 -0.001 0.000 0.306 381 T C -1.339 173.362 174.700 0.002 0.000 1.400 381 T CA -0.412 61.725 62.100 0.063 0.000 1.007 381 T CB 1.704 70.649 68.868 0.129 0.000 1.392 381 T HN 0.168 nan 8.240 nan 0.000 0.500 382 V N 2.891 122.803 119.914 -0.004 0.000 2.461 382 V HA 0.599 4.719 4.120 -0.001 0.000 0.275 382 V C 1.375 177.504 176.094 0.058 0.000 1.047 382 V CA 0.191 62.480 62.300 -0.018 0.000 0.955 382 V CB 0.879 32.666 31.823 -0.060 0.000 0.988 382 V HN 1.022 nan 8.190 nan 0.000 0.471 383 G N 3.068 111.862 108.800 -0.010 0.000 2.494 383 G HA2 0.533 4.492 3.960 -0.001 0.000 0.270 383 G HA3 0.533 4.492 3.960 -0.001 0.000 0.270 383 G C 0.159 175.083 174.900 0.040 0.000 1.423 383 G CA -0.163 44.915 45.100 -0.036 0.000 1.055 383 G HN 1.076 nan 8.290 nan 0.000 0.536 384 A N 0.532 123.356 122.820 0.006 0.000 2.491 384 A HA 0.486 4.805 4.320 -0.001 0.000 0.261 384 A C -1.072 176.323 177.584 -0.315 0.000 1.101 384 A CA -0.819 51.177 52.037 -0.069 0.000 0.772 384 A CB 0.496 19.584 19.000 0.145 0.000 1.043 384 A HN 0.397 nan 8.150 nan 0.000 0.501 385 P HA 0.100 nan 4.420 nan 0.000 0.249 385 P C -0.448 176.561 177.300 -0.484 0.000 1.229 385 P CA 0.393 63.177 63.100 -0.527 0.000 0.788 385 P CB -0.115 31.293 31.700 -0.488 0.000 1.072 386 F N 0.228 120.174 119.950 -0.006 0.000 2.436 386 F HA 0.597 5.123 4.527 -0.001 0.000 0.340 386 F C 0.499 176.164 175.800 -0.225 0.000 1.113 386 F CA -1.520 56.384 58.000 -0.161 0.000 1.022 386 F CB 0.956 39.845 39.000 -0.186 0.000 1.128 386 F HN -0.438 nan 8.300 nan 0.000 0.466 387 K N 3.609 123.878 120.400 -0.220 0.000 2.244 387 K HA 0.534 4.854 4.320 -0.001 0.000 0.260 387 K C -1.428 174.945 176.600 -0.377 0.000 0.951 387 K CA -0.544 55.630 56.287 -0.189 0.000 0.826 387 K CB 1.869 34.293 32.500 -0.126 0.000 1.108 387 K HN 0.524 nan 8.250 nan 0.000 0.433 388 F N 0.055 119.879 119.950 -0.209 0.000 2.522 388 F HA 0.148 4.674 4.527 -0.001 0.000 0.324 388 F C 1.749 177.461 175.800 -0.147 0.000 1.077 388 F CA -0.729 57.160 58.000 -0.184 0.000 0.944 388 F CB 1.745 40.548 39.000 -0.329 0.000 1.175 388 F HN 0.549 nan 8.300 nan 0.000 0.468 389 S N 0.204 115.973 115.700 0.117 0.000 2.428 389 S HA -0.021 4.449 4.470 -0.001 0.000 0.230 389 S C 1.744 176.401 174.600 0.096 0.000 1.014 389 S CA 0.897 59.140 58.200 0.072 0.000 0.957 389 S CB -0.522 62.712 63.200 0.058 0.000 0.784 389 S HN 0.849 nan 8.310 nan 0.000 0.499 390 G N 0.324 109.229 108.800 0.174 0.000 2.887 390 G HA2 0.474 4.433 3.960 -0.001 0.000 0.211 390 G HA3 0.474 4.433 3.960 -0.001 0.000 0.211 390 G C 0.120 175.176 174.900 0.259 0.000 1.152 390 G CA 0.045 45.260 45.100 0.193 0.000 0.769 390 G HN 0.676 nan 8.290 nan 0.000 0.541 391 F N -2.052 117.932 119.950 0.057 0.000 2.741 391 F HA 0.772 5.299 4.527 -0.000 0.000 0.313 391 F C -1.463 174.362 175.800 0.042 0.000 1.153 391 F CA -1.560 56.445 58.000 0.008 0.000 0.931 391 F CB 1.387 40.346 39.000 -0.069 0.000 1.335 391 F HN -0.122 nan 8.300 nan 0.000 0.460 392 Q N 1.916 121.715 119.800 -0.003 0.000 2.331 392 Q HA 0.533 4.872 4.340 -0.001 0.000 0.272 392 Q C -2.814 173.256 176.000 0.116 0.000 1.062 392 Q CA -2.256 53.488 55.803 -0.100 0.000 0.806 392 Q CB 2.903 31.611 28.738 -0.049 0.000 1.312 392 Q HN 0.420 nan 8.270 nan 0.000 0.431 393 P HA -0.004 nan 4.420 nan 0.000 0.269 393 P C -1.326 175.945 177.300 -0.048 0.000 1.209 393 P CA 0.158 63.304 63.100 0.078 0.000 0.776 393 P CB 0.496 32.174 31.700 -0.037 0.000 0.876 394 E N 2.121 122.292 120.200 -0.048 0.000 2.141 394 E HA 0.354 4.704 4.350 -0.001 0.000 0.259 394 E C -0.498 176.028 176.600 -0.122 0.000 0.883 394 E CA -0.386 55.967 56.400 -0.078 0.000 0.744 394 E CB 0.895 30.581 29.700 -0.023 0.000 1.150 394 E HN 0.367 nan 8.360 nan 0.000 0.420 395 I N 3.261 123.704 120.570 -0.212 0.000 2.312 395 I HA 0.134 4.303 4.170 -0.001 0.000 0.291 395 I C 0.446 176.520 176.117 -0.071 0.000 1.031 395 I CA -0.289 60.868 61.300 -0.237 0.000 1.293 395 I CB 0.815 38.532 38.000 -0.472 0.000 1.403 395 I HN 0.406 nan 8.210 nan 0.000 0.484 396 T N 2.991 117.558 114.554 0.022 0.000 2.895 396 T HA 0.538 4.887 4.350 -0.001 0.000 0.283 396 T C 0.086 174.842 174.700 0.092 0.000 1.014 396 T CA -1.142 60.986 62.100 0.046 0.000 1.037 396 T CB 1.313 70.212 68.868 0.051 0.000 1.006 396 T HN 0.670 nan 8.240 nan 0.000 0.468 397 R N 1.731 122.289 120.500 0.098 0.000 2.758 397 R HA 0.462 4.802 4.340 -0.001 0.000 0.263 397 R C 0.273 176.674 176.300 0.168 0.000 1.010 397 R CA -0.320 55.872 56.100 0.152 0.000 1.114 397 R CB -0.249 30.142 30.300 0.151 0.000 0.985 397 R HN 0.809 nan 8.270 nan 0.000 0.439 398 A N 3.919 126.854 122.820 0.191 0.000 2.462 398 A HA 0.317 4.637 4.320 -0.001 0.000 0.243 398 A C -1.914 175.844 177.584 0.289 0.000 1.076 398 A CA -1.397 50.740 52.037 0.166 0.000 0.773 398 A CB -0.245 18.780 19.000 0.042 0.000 1.010 398 A HN 0.773 nan 8.150 nan 0.000 0.493 399 P HA 0.327 nan 4.420 nan 0.000 0.277 399 P C -0.531 176.946 177.300 0.296 0.000 1.240 399 P CA -0.253 63.056 63.100 0.347 0.000 0.798 399 P CB 0.604 32.545 31.700 0.401 0.000 0.979 400 L N 1.564 122.874 121.223 0.145 0.000 2.464 400 L HA 0.125 4.464 4.340 -0.001 0.000 0.264 400 L C 1.115 177.990 176.870 0.009 0.000 1.199 400 L CA -0.879 53.984 54.840 0.038 0.000 0.818 400 L CB -0.160 41.900 42.059 0.002 0.000 1.102 400 L HN 0.281 nan 8.230 nan 0.000 0.473 401 L N 2.624 123.806 121.223 -0.069 0.000 2.534 401 L HA 0.207 4.546 4.340 -0.001 0.000 0.271 401 L C 1.087 177.947 176.870 -0.018 0.000 1.178 401 L CA 1.168 55.968 54.840 -0.066 0.000 0.907 401 L CB 0.048 42.039 42.059 -0.114 0.000 1.164 401 L HN 0.771 nan 8.230 nan 0.000 0.482 402 G N 2.973 111.782 108.800 0.015 0.000 2.187 402 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.261 402 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.261 402 G C 0.957 175.866 174.900 0.015 0.000 1.000 402 G CA 0.818 45.935 45.100 0.029 0.000 0.718 402 G HN 0.841 nan 8.290 nan 0.000 0.519 403 E N -0.735 119.452 120.200 -0.022 0.000 2.171 403 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 403 E C 1.629 178.028 176.600 -0.336 0.000 0.997 403 E CA 1.607 57.887 56.400 -0.201 0.000 0.810 403 E CB -0.053 29.460 29.700 -0.313 0.000 0.738 403 E HN 0.847 nan 8.360 nan 0.000 0.467 404 H N -1.829 117.261 119.070 0.034 0.000 2.672 404 H HA 0.204 4.760 4.556 -0.001 0.000 0.277 404 H C 1.435 176.779 175.328 0.026 0.000 1.074 404 H CA 0.360 56.425 56.048 0.029 0.000 1.173 404 H CB 0.701 30.477 29.762 0.023 0.000 1.558 404 H HN 0.006 nan 8.280 nan 0.000 0.539 405 T N 0.782 115.399 114.554 0.104 0.000 2.597 405 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 405 T C 1.394 176.143 174.700 0.082 0.000 1.053 405 T CA 2.062 64.206 62.100 0.073 0.000 1.165 405 T CB -0.183 68.717 68.868 0.054 0.000 0.863 405 T HN 0.436 nan 8.240 nan 0.000 0.427 406 D N 0.473 120.940 120.400 0.112 0.000 2.117 406 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 406 D C 2.142 178.485 176.300 0.073 0.000 0.987 406 D CA 0.942 55.007 54.000 0.107 0.000 0.829 406 D CB -0.410 40.446 40.800 0.094 0.000 0.961 406 D HN 0.539 nan 8.370 nan 0.000 0.460 407 E N 0.380 120.626 120.200 0.077 0.000 2.077 407 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 407 E C 2.045 178.683 176.600 0.063 0.000 0.989 407 E CA 0.722 57.167 56.400 0.076 0.000 0.800 407 E CB 0.225 29.996 29.700 0.118 0.000 0.746 407 E HN 0.024 nan 8.360 nan 0.000 0.452 408 V N 1.156 121.110 119.914 0.066 0.000 2.358 408 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 408 V C 2.386 178.493 176.094 0.021 0.000 1.047 408 V CA 1.267 63.587 62.300 0.033 0.000 1.035 408 V CB -0.355 31.482 31.823 0.024 0.000 0.658 408 V HN 0.324 nan 8.190 nan 0.000 0.452 409 L N -0.534 120.707 121.223 0.029 0.000 2.093 409 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 409 L C 2.545 179.430 176.870 0.026 0.000 1.085 409 L CA 1.507 56.361 54.840 0.024 0.000 0.755 409 L CB -0.546 41.531 42.059 0.031 0.000 0.904 409 L HN 0.276 nan 8.230 nan 0.000 0.435 410 K N 0.043 120.462 120.400 0.032 0.000 2.148 410 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 410 K C 1.850 178.462 176.600 0.019 0.000 1.050 410 K CA 1.083 57.386 56.287 0.027 0.000 0.942 410 K CB -0.029 32.488 32.500 0.029 0.000 0.724 410 K HN 0.373 nan 8.250 nan 0.000 0.446 411 E N 0.619 120.829 120.200 0.017 0.000 2.268 411 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 411 E C 1.286 177.890 176.600 0.006 0.000 0.995 411 E CA 0.587 56.993 56.400 0.009 0.000 0.836 411 E CB 0.077 29.780 29.700 0.005 0.000 0.763 411 E HN 0.280 nan 8.360 nan 0.000 0.491 412 L N -0.249 120.979 121.223 0.007 0.000 2.612 412 L HA 0.187 4.526 4.340 -0.001 0.000 0.230 412 L C 1.075 177.951 176.870 0.010 0.000 1.140 412 L CA 0.137 54.981 54.840 0.007 0.000 0.896 412 L CB -0.061 42.002 42.059 0.007 0.000 1.065 412 L HN 0.163 nan 8.230 nan 0.000 0.447 413 G N 1.087 109.894 108.800 0.011 0.000 2.198 413 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 413 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 413 G C -0.030 174.878 174.900 0.014 0.000 1.042 413 G CA -0.183 44.924 45.100 0.012 0.000 0.791 413 G HN 0.258 nan 8.290 nan 0.000 0.502 414 L N 1.004 122.237 121.223 0.017 0.000 2.289 414 L HA 0.457 4.796 4.340 -0.001 0.000 0.285 414 L C 0.687 177.570 176.870 0.023 0.000 1.049 414 L CA -0.954 53.898 54.840 0.021 0.000 0.804 414 L CB 0.933 43.007 42.059 0.023 0.000 1.195 414 L HN 0.424 nan 8.230 nan 0.000 0.428 415 D N 0.309 120.722 120.400 0.021 0.000 2.371 415 D HA -0.015 4.624 4.640 -0.001 0.000 0.242 415 D C 0.465 176.780 176.300 0.025 0.000 1.218 415 D CA -0.499 53.513 54.000 0.020 0.000 0.945 415 D CB 0.854 41.664 40.800 0.016 0.000 1.137 415 D HN 0.387 nan 8.370 nan 0.000 0.464 416 D N 0.146 120.559 120.400 0.022 0.000 2.221 416 D HA -0.165 4.475 4.640 -0.001 0.000 0.204 416 D C 1.913 178.229 176.300 0.026 0.000 0.982 416 D CA 1.556 55.569 54.000 0.023 0.000 0.857 416 D CB -0.277 40.530 40.800 0.012 0.000 0.934 416 D HN 0.567 nan 8.370 nan 0.000 0.475 417 A N 0.951 123.785 122.820 0.023 0.000 1.897 417 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 417 A C 2.136 179.740 177.584 0.034 0.000 1.181 417 A CA 0.934 52.985 52.037 0.024 0.000 0.620 417 A CB -0.168 18.843 19.000 0.018 0.000 0.821 417 A HN -0.068 nan 8.150 nan 0.000 0.443 418 K N 0.089 120.509 120.400 0.033 0.000 2.097 418 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 418 K C 1.777 178.408 176.600 0.052 0.000 1.049 418 K CA 1.286 57.595 56.287 0.035 0.000 0.933 418 K CB -0.462 32.055 32.500 0.029 0.000 0.717 418 K HN 0.587 nan 8.250 nan 0.000 0.442 419 I N 0.743 121.354 120.570 0.069 0.000 2.202 419 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 419 I C 2.278 178.521 176.117 0.211 0.000 1.091 419 I CA 1.285 62.660 61.300 0.125 0.000 1.368 419 I CB -0.124 37.952 38.000 0.127 0.000 1.058 419 I HN 0.077 nan 8.210 nan 0.000 0.410 420 K N 0.284 120.764 120.400 0.132 0.000 2.211 420 K HA -0.207 4.113 4.320 -0.001 0.000 0.203 420 K C 2.000 178.665 176.600 0.108 0.000 1.050 420 K CA 1.028 57.383 56.287 0.112 0.000 0.945 420 K CB -0.088 32.433 32.500 0.034 0.000 0.732 420 K HN 0.357 nan 8.250 nan 0.000 0.451 421 E N 1.134 121.380 120.200 0.077 0.000 2.072 421 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 421 E C 1.940 178.571 176.600 0.051 0.000 0.985 421 E CA 0.671 57.103 56.400 0.054 0.000 0.801 421 E CB 0.087 29.808 29.700 0.036 0.000 0.750 421 E HN 0.209 nan 8.360 nan 0.000 0.452 422 L N 0.314 121.565 121.223 0.047 0.000 2.056 422 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 422 L C 2.656 179.503 176.870 -0.038 0.000 1.078 422 L CA 0.980 55.814 54.840 -0.010 0.000 0.749 422 L CB -0.542 41.487 42.059 -0.050 0.000 0.901 422 L HN 0.288 nan 8.230 nan 0.000 0.433 423 H N -0.421 118.653 119.070 0.006 0.000 2.321 423 H HA -0.094 4.462 4.556 -0.001 0.000 0.300 423 H C 2.272 177.602 175.328 0.003 0.000 1.087 423 H CA 1.527 57.577 56.048 0.004 0.000 1.319 423 H CB 0.092 29.855 29.762 0.002 0.000 1.379 423 H HN 0.367 nan 8.280 nan 0.000 0.501 424 A N 1.071 123.969 122.820 0.129 0.000 1.930 424 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 424 A C 2.259 179.867 177.584 0.042 0.000 1.175 424 A CA 1.411 53.489 52.037 0.069 0.000 0.627 424 A CB -0.295 18.736 19.000 0.052 0.000 0.815 424 A HN 0.234 nan 8.150 nan 0.000 0.443 425 K N -0.708 119.711 120.400 0.032 0.000 2.525 425 K HA 0.012 4.331 4.320 -0.001 0.000 0.192 425 K C -0.189 176.416 176.600 0.007 0.000 1.029 425 K CA 0.342 56.638 56.287 0.016 0.000 1.029 425 K CB -0.106 32.401 32.500 0.012 0.000 0.814 425 K HN 0.542 nan 8.250 nan 0.000 0.503 426 Q N -0.961 118.843 119.800 0.006 0.000 2.478 426 Q HA -0.190 4.149 4.340 -0.001 0.000 0.286 426 Q C 0.389 176.375 176.000 -0.023 0.000 1.299 426 Q CA 0.256 56.056 55.803 -0.005 0.000 0.826 426 Q CB -1.939 26.802 28.738 0.005 0.000 1.199 426 Q HN 0.149 nan 8.270 nan 0.000 0.451 427 V N -1.229 118.660 119.914 -0.042 0.000 2.685 427 V HA -0.006 4.114 4.120 -0.001 0.000 0.244 427 V C 1.060 177.107 176.094 -0.077 0.000 1.054 427 V CA 1.453 63.727 62.300 -0.044 0.000 1.076 427 V CB 0.821 32.623 31.823 -0.034 0.000 0.725 427 V HN 0.434 nan 8.190 nan 0.000 0.467 428 V N 0.000 119.822 119.914 -0.154 0.000 2.409 428 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 428 V CA 0.000 62.167 62.300 -0.221 0.000 1.235 428 V CB 0.000 31.604 31.823 -0.365 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556