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 2vjm_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGXSN 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 0.000 174.536 174.700 -0.274 0.000 1.109 2 T CA 0.000 62.026 62.100 -0.124 0.000 1.349 2 T CB 0.000 68.806 68.868 -0.102 0.000 0.612 3 K N 2.341 122.499 120.400 -0.402 0.000 2.208 3 K HA 0.540 4.854 4.320 -0.009 0.000 0.247 3 K C -2.062 174.170 176.600 -0.613 0.000 0.953 3 K CA -2.590 53.202 56.287 -0.825 0.000 0.837 3 K CB 1.698 33.780 32.500 -0.697 0.000 1.131 3 K HN 0.223 nan 8.250 nan 0.000 0.431 4 P HA -0.141 nan 4.420 nan 0.000 0.216 4 P C 0.459 177.615 177.300 -0.241 0.000 1.153 4 P CA 1.319 64.178 63.100 -0.402 0.000 0.858 4 P CB 0.239 31.700 31.700 -0.399 0.000 0.789 5 L N -1.739 119.343 121.223 -0.234 0.000 2.818 5 L HA 0.194 4.529 4.340 -0.009 0.000 0.243 5 L C 0.036 176.835 176.870 -0.118 0.000 1.185 5 L CA -0.426 54.334 54.840 -0.135 0.000 0.988 5 L CB -0.360 41.640 42.059 -0.098 0.000 1.292 5 L HN -0.147 nan 8.230 nan 0.000 0.519 6 D N 1.551 121.862 120.400 -0.149 0.000 2.533 6 D HA 0.175 4.810 4.640 -0.009 0.000 0.236 6 D C 1.327 177.582 176.300 -0.075 0.000 1.137 6 D CA 1.542 55.476 54.000 -0.110 0.000 0.867 6 D CB 1.224 41.950 40.800 -0.123 0.000 1.170 6 D HN 0.361 nan 8.370 nan 0.000 0.474 7 G N 2.338 111.104 108.800 -0.058 0.000 2.199 7 G HA2 -0.246 3.708 3.960 -0.009 0.000 0.254 7 G HA3 -0.246 3.708 3.960 -0.009 0.000 0.254 7 G C 0.405 175.281 174.900 -0.039 0.000 0.982 7 G CA -0.350 44.724 45.100 -0.043 0.000 0.632 7 G HN 0.493 nan 8.290 nan 0.000 0.529 8 I N 1.933 122.477 120.570 -0.045 0.000 2.379 8 I HA 0.234 4.398 4.170 -0.009 0.000 0.290 8 I C -0.241 175.853 176.117 -0.038 0.000 1.063 8 I CA -0.717 60.559 61.300 -0.040 0.000 1.351 8 I CB 0.536 38.510 38.000 -0.042 0.000 1.410 8 I HN 0.031 nan 8.210 nan 0.000 0.505 9 N N 6.548 125.228 118.700 -0.034 0.000 2.426 9 N HA 0.286 5.020 4.740 -0.009 0.000 0.257 9 N C -0.571 174.918 175.510 -0.035 0.000 1.002 9 N CA -0.276 52.753 53.050 -0.036 0.000 0.942 9 N CB 2.212 40.679 38.487 -0.032 0.000 1.112 9 N HN 0.214 nan 8.380 nan 0.000 0.499 10 V N 3.068 122.955 119.914 -0.045 0.000 2.370 10 V HA 0.251 4.366 4.120 -0.009 0.000 0.283 10 V C 0.045 176.092 176.094 -0.078 0.000 1.023 10 V CA -0.877 61.395 62.300 -0.046 0.000 0.857 10 V CB 1.547 33.343 31.823 -0.044 0.000 0.985 10 V HN 0.414 nan 8.190 nan 0.000 0.443 11 L N 4.808 125.981 121.223 -0.084 0.000 2.268 11 L HA 0.511 4.845 4.340 -0.009 0.000 0.289 11 L C -0.256 176.458 176.870 -0.261 0.000 1.064 11 L CA 0.264 54.988 54.840 -0.194 0.000 0.824 11 L CB 0.652 42.613 42.059 -0.163 0.000 1.202 11 L HN 0.682 nan 8.230 nan 0.000 0.433 12 D N 3.855 124.066 120.400 -0.315 0.000 2.454 12 D HA 0.170 4.805 4.640 -0.009 0.000 0.225 12 D C 0.275 176.405 176.300 -0.283 0.000 1.081 12 D CA -0.177 53.702 54.000 -0.202 0.000 0.864 12 D CB 0.367 41.098 40.800 -0.115 0.000 1.040 12 D HN 0.403 nan 8.370 nan 0.000 0.517 13 F N 0.982 120.866 119.950 -0.111 0.000 2.797 13 F HA 0.066 4.587 4.527 -0.009 0.000 0.302 13 F C 1.662 177.259 175.800 -0.339 0.000 1.130 13 F CA -0.152 57.741 58.000 -0.179 0.000 1.387 13 F CB -0.213 38.658 39.000 -0.214 0.000 1.107 13 F HN 0.206 nan 8.300 nan 0.000 0.577 14 T N -0.896 113.613 114.554 -0.076 0.000 2.860 14 T HA 0.345 4.690 4.350 -0.009 0.000 0.299 14 T C -0.377 174.349 174.700 0.044 0.000 1.045 14 T CA -0.355 61.695 62.100 -0.082 0.000 1.071 14 T CB 0.695 69.543 68.868 -0.034 0.000 0.985 14 T HN 0.572 nan 8.240 nan 0.000 0.537 15 H N -1.448 117.555 119.070 -0.111 0.000 2.990 15 H HA 0.668 5.218 4.556 -0.009 0.000 0.343 15 H C 0.007 175.289 175.328 -0.077 0.000 1.270 15 H CA -1.382 54.640 56.048 -0.044 0.000 1.118 15 H CB 0.991 30.771 29.762 0.030 0.000 1.861 15 H HN 0.579 nan 8.280 nan 0.000 0.544 16 V N -1.298 118.494 119.914 -0.203 0.000 0.689 16 V HA -0.440 3.675 4.120 -0.009 0.000 0.092 16 V C 1.393 177.188 176.094 -0.499 0.000 0.799 16 V CA 1.828 63.896 62.300 -0.386 0.000 3.102 16 V CB -1.824 29.831 31.823 -0.279 0.000 0.201 16 V HN 1.043 nan 8.190 nan 0.000 0.113 17 Q N -1.051 118.508 119.800 -0.402 0.000 2.620 17 Q HA 0.411 4.746 4.340 -0.009 0.000 0.232 17 Q C 1.979 177.829 176.000 -0.250 0.000 0.836 17 Q CA 0.952 56.440 55.803 -0.526 0.000 0.938 17 Q CB 0.511 28.954 28.738 -0.491 0.000 1.242 17 Q HN 0.951 nan 8.270 nan 0.000 0.624 18 A N 0.902 123.645 122.820 -0.129 0.000 1.851 18 A HA -0.118 4.196 4.320 -0.009 0.000 0.216 18 A C 2.115 179.685 177.584 -0.024 0.000 1.195 18 A CA 2.027 54.036 52.037 -0.046 0.000 0.622 18 A CB -1.470 17.509 19.000 -0.036 0.000 0.831 18 A HN 0.572 nan 8.150 nan 0.000 0.444 19 G N -0.241 108.537 108.800 -0.036 0.000 2.433 19 G HA2 -0.115 3.839 3.960 -0.009 0.000 0.216 19 G HA3 -0.115 3.839 3.960 -0.009 0.000 0.216 19 G C -0.299 174.590 174.900 -0.017 0.000 1.186 19 G CA 1.266 46.352 45.100 -0.023 0.000 0.779 19 G HN 0.501 nan 8.290 nan 0.000 0.543 20 P HA -0.015 nan 4.420 nan 0.000 0.218 20 P C 2.093 179.423 177.300 0.050 0.000 1.148 20 P CA 1.745 64.840 63.100 -0.008 0.000 0.822 20 P CB -0.083 31.596 31.700 -0.034 0.000 0.784 21 A N -0.976 121.919 122.820 0.126 0.000 1.902 21 A HA -0.259 4.055 4.320 -0.009 0.000 0.217 21 A C 2.467 180.063 177.584 0.019 0.000 1.181 21 A CA 1.817 53.956 52.037 0.169 0.000 0.623 21 A CB -1.831 17.326 19.000 0.262 0.000 0.818 21 A HN 0.308 nan 8.150 nan 0.000 0.443 22 C N -0.135 119.177 119.300 0.019 0.000 2.436 22 C HA -0.124 4.331 4.460 -0.009 0.000 0.277 22 C C 3.243 178.213 174.990 -0.032 0.000 1.241 22 C CA 2.443 61.464 59.018 0.004 0.000 1.721 22 C CB -1.401 26.345 27.740 0.010 0.000 2.043 22 C HN 0.745 nan 8.230 nan 0.000 0.472 23 T N -1.328 113.200 114.554 -0.043 0.000 2.904 23 T HA -0.208 4.136 4.350 -0.009 0.000 0.267 23 T C 1.886 176.519 174.700 -0.113 0.000 1.059 23 T CA 1.791 63.854 62.100 -0.061 0.000 1.137 23 T CB -0.690 68.148 68.868 -0.050 0.000 0.879 23 T HN 0.809 nan 8.240 nan 0.000 0.467 24 Q N -0.031 119.665 119.800 -0.174 0.000 2.050 24 Q HA -0.114 4.221 4.340 -0.009 0.000 0.202 24 Q C 2.328 177.973 176.000 -0.592 0.000 0.980 24 Q CA 1.580 57.163 55.803 -0.367 0.000 0.840 24 Q CB -0.267 28.208 28.738 -0.438 0.000 0.898 24 Q HN 0.478 nan 8.270 nan 0.000 0.424 25 M N -0.053 119.295 119.600 -0.421 0.000 2.229 25 M HA -0.075 4.399 4.480 -0.009 0.000 0.264 25 M C 1.803 178.094 176.300 -0.016 0.000 1.063 25 M CA 1.541 56.685 55.300 -0.259 0.000 1.114 25 M CB -0.077 32.513 32.600 -0.016 0.000 1.387 25 M HN 0.295 nan 8.290 nan 0.000 0.420 26 M N -1.116 118.465 119.600 -0.032 0.000 2.080 26 M HA -0.114 4.360 4.480 -0.009 0.000 0.260 26 M C 2.149 178.458 176.300 0.015 0.000 1.068 26 M CA 1.769 57.069 55.300 -0.001 0.000 1.109 26 M CB -1.210 31.376 32.600 -0.023 0.000 1.342 26 M HN 0.489 nan 8.290 nan 0.000 0.405 27 G N 0.093 108.888 108.800 -0.008 0.000 2.440 27 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.218 27 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.218 27 G C 1.165 176.205 174.900 0.233 0.000 1.154 27 G CA 0.625 45.763 45.100 0.062 0.000 0.767 27 G HN 0.283 nan 8.290 nan 0.000 0.552 28 F N 0.726 120.703 119.950 0.045 0.000 2.216 28 F HA 0.107 4.628 4.527 -0.010 0.000 0.300 28 F C 2.335 178.204 175.800 0.116 0.000 1.085 28 F CA 0.166 58.216 58.000 0.083 0.000 1.326 28 F CB -0.522 38.546 39.000 0.113 0.000 1.027 28 F HN 0.076 nan 8.300 nan 0.000 0.497 29 L N -1.156 120.224 121.223 0.261 0.000 2.629 29 L HA 0.290 4.624 4.340 -0.009 0.000 0.230 29 L C 1.583 178.381 176.870 -0.120 0.000 1.151 29 L CA 0.713 55.597 54.840 0.074 0.000 0.924 29 L CB -0.573 41.511 42.059 0.042 0.000 1.137 29 L HN 0.353 nan 8.230 nan 0.000 0.457 30 G N -0.218 108.560 108.800 -0.037 0.000 2.211 30 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.201 30 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.201 30 G C 0.442 175.308 174.900 -0.058 0.000 0.997 30 G CA -0.156 44.894 45.100 -0.083 0.000 0.652 30 G HN 0.430 nan 8.290 nan 0.000 0.500 31 A N 0.282 123.079 122.820 -0.038 0.000 2.483 31 A HA 0.530 4.845 4.320 -0.009 0.000 0.238 31 A C 0.384 177.948 177.584 -0.033 0.000 1.070 31 A CA 0.153 52.167 52.037 -0.039 0.000 0.770 31 A CB 0.165 19.145 19.000 -0.034 0.000 1.008 31 A HN 0.364 nan 8.150 nan 0.000 0.497 32 N N 1.439 120.114 118.700 -0.041 0.000 2.469 32 N HA 0.323 5.058 4.740 -0.009 0.000 0.239 32 N C -1.026 174.452 175.510 -0.053 0.000 1.053 32 N CA -0.043 52.979 53.050 -0.046 0.000 0.937 32 N CB 1.221 39.680 38.487 -0.046 0.000 1.163 32 N HN 0.291 nan 8.380 nan 0.000 0.509 33 V N 3.842 123.722 119.914 -0.057 0.000 2.350 33 V HA 0.399 4.513 4.120 -0.009 0.000 0.276 33 V C 0.574 176.619 176.094 -0.081 0.000 1.028 33 V CA -0.654 61.607 62.300 -0.065 0.000 0.860 33 V CB 0.963 32.752 31.823 -0.056 0.000 0.990 33 V HN 0.426 nan 8.190 nan 0.000 0.453 34 I N 5.088 125.602 120.570 -0.093 0.000 2.330 34 I HA 0.364 4.529 4.170 -0.009 0.000 0.286 34 I C 0.337 176.382 176.117 -0.121 0.000 1.025 34 I CA -0.351 60.890 61.300 -0.100 0.000 1.197 34 I CB 1.023 38.962 38.000 -0.102 0.000 1.358 34 I HN 0.524 nan 8.210 nan 0.000 0.467 35 K N 7.175 127.531 120.400 -0.072 0.000 2.316 35 K HA 0.403 4.717 4.320 -0.009 0.000 0.289 35 K C -0.627 175.937 176.600 -0.061 0.000 1.070 35 K CA -0.587 55.665 56.287 -0.060 0.000 0.928 35 K CB 0.610 33.123 32.500 0.023 0.000 1.039 35 K HN 0.457 nan 8.250 nan 0.000 0.480 36 I N 4.423 124.908 120.570 -0.140 0.000 2.416 36 I HA 0.086 4.251 4.170 -0.009 0.000 0.288 36 I C 0.163 176.291 176.117 0.020 0.000 1.051 36 I CA 0.311 61.553 61.300 -0.098 0.000 1.375 36 I CB 1.040 38.907 38.000 -0.222 0.000 1.407 36 I HN 0.547 nan 8.210 nan 0.000 0.516 37 E N 5.186 125.416 120.200 0.050 0.000 2.312 37 E HA 0.456 4.801 4.350 -0.009 0.000 0.267 37 E C -0.627 176.020 176.600 0.077 0.000 0.894 37 E CA -1.258 55.192 56.400 0.083 0.000 0.773 37 E CB 1.956 31.704 29.700 0.080 0.000 1.241 37 E HN 0.391 nan 8.360 nan 0.000 0.432 38 R N 1.744 122.298 120.500 0.090 0.000 2.522 38 R HA 0.053 4.387 4.340 -0.009 0.000 0.284 38 R C -0.080 176.247 176.300 0.045 0.000 1.032 38 R CA 0.120 56.262 56.100 0.070 0.000 1.049 38 R CB 0.420 30.768 30.300 0.081 0.000 0.956 38 R HN 0.371 nan 8.270 nan 0.000 0.422 39 R N 1.927 122.446 120.500 0.032 0.000 2.585 39 R HA -0.019 4.315 4.340 -0.009 0.000 0.275 39 R C 1.215 177.528 176.300 0.021 0.000 1.018 39 R CA 1.038 57.151 56.100 0.022 0.000 1.072 39 R CB 0.423 30.732 30.300 0.015 0.000 0.953 39 R HN 1.023 nan 8.270 nan 0.000 0.419 40 G N 1.010 109.820 108.800 0.017 0.000 3.329 40 G HA2 -0.419 3.536 3.960 -0.009 0.000 0.220 40 G HA3 -0.419 3.536 3.960 -0.009 0.000 0.220 40 G C 0.921 175.823 174.900 0.004 0.000 1.358 40 G CA 0.603 45.711 45.100 0.012 0.000 0.856 40 G HN 0.653 nan 8.290 nan 0.000 0.551 41 S N 0.705 116.412 115.700 0.011 0.000 2.497 41 S HA 0.489 4.954 4.470 -0.009 0.000 0.221 41 S C 2.150 176.752 174.600 0.004 0.000 1.037 41 S CA 1.300 59.505 58.200 0.008 0.000 0.920 41 S CB 0.330 63.544 63.200 0.024 0.000 0.800 41 S HN 2.655 nan 8.310 nan 0.000 0.505 42 G N 2.252 111.065 108.800 0.022 0.000 2.601 42 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.261 42 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.261 42 G C -0.655 174.294 174.900 0.082 0.000 1.289 42 G CA 0.025 45.145 45.100 0.033 0.000 0.920 42 G HN 0.546 nan 8.290 nan 0.000 0.571 43 D N 1.163 121.629 120.400 0.111 0.000 2.531 43 D HA 0.156 4.791 4.640 -0.009 0.000 0.239 43 D C 2.117 178.509 176.300 0.154 0.000 1.144 43 D CA 0.537 54.650 54.000 0.189 0.000 0.869 43 D CB 0.362 41.323 40.800 0.269 0.000 1.160 43 D HN 0.638 nan 8.370 nan 0.000 0.484 44 M N 2.080 121.799 119.600 0.199 0.000 2.346 44 M HA -0.179 4.296 4.480 -0.009 0.000 0.263 44 M C 1.529 177.988 176.300 0.265 0.000 1.064 44 M CA 1.780 57.198 55.300 0.196 0.000 1.083 44 M CB -0.810 31.916 32.600 0.210 0.000 1.399 44 M HN 0.327 nan 8.290 nan 0.000 0.435 45 T N -1.389 113.279 114.554 0.189 0.000 2.929 45 T HA -0.046 4.299 4.350 -0.009 0.000 0.271 45 T C 1.791 176.617 174.700 0.209 0.000 1.085 45 T CA 1.206 63.361 62.100 0.091 0.000 1.125 45 T CB -0.466 68.197 68.868 -0.342 0.000 0.874 45 T HN 0.563 nan 8.240 nan 0.000 0.494 46 R N 1.075 121.635 120.500 0.101 0.000 2.096 46 R HA -0.004 4.331 4.340 -0.009 0.000 0.240 46 R C 2.654 178.986 176.300 0.052 0.000 1.139 46 R CA 1.529 57.585 56.100 -0.073 0.000 0.952 46 R CB -0.659 29.451 30.300 -0.315 0.000 0.854 46 R HN 0.554 nan 8.270 nan 0.000 0.436 47 G N -0.941 107.918 108.800 0.098 0.000 3.284 47 G HA2 -0.097 3.857 3.960 -0.009 0.000 0.236 47 G HA3 -0.097 3.857 3.960 -0.009 0.000 0.236 47 G C -0.579 174.438 174.900 0.195 0.000 1.158 47 G CA -0.570 44.594 45.100 0.107 0.000 0.774 47 G HN 0.173 nan 8.290 nan 0.000 0.545 48 W N 1.379 122.715 121.300 0.060 0.000 2.342 48 W HA 0.505 5.159 4.660 -0.010 0.000 0.310 48 W C 0.088 176.684 176.519 0.128 0.000 1.128 48 W CA -1.475 55.928 57.345 0.097 0.000 1.322 48 W CB -0.361 29.175 29.460 0.127 0.000 1.251 48 W HN 0.024 nan 8.180 nan 0.000 0.439 49 L N 4.935 126.424 121.223 0.443 0.000 3.677 49 L HA -0.329 4.005 4.340 -0.009 0.000 0.464 49 L C 0.931 177.923 176.870 0.204 0.000 1.278 49 L CA 0.521 55.539 54.840 0.297 0.000 0.806 49 L CB -1.264 40.998 42.059 0.338 0.000 1.610 49 L HN 0.485 nan 8.230 nan 0.000 0.867 50 Q N 0.918 120.816 119.800 0.164 0.000 2.349 50 Q HA -0.018 4.316 4.340 -0.009 0.000 0.287 50 Q C 1.384 177.438 176.000 0.091 0.000 1.044 50 Q CA 0.694 56.568 55.803 0.119 0.000 0.918 50 Q CB 0.556 29.348 28.738 0.091 0.000 1.242 50 Q HN 0.452 nan 8.270 nan 0.000 0.405 51 D N 1.321 121.768 120.400 0.078 0.000 2.346 51 D HA -0.004 4.631 4.640 -0.009 0.000 0.206 51 D C -0.245 176.087 176.300 0.053 0.000 1.001 51 D CA 0.580 54.617 54.000 0.062 0.000 0.871 51 D CB 0.553 41.388 40.800 0.058 0.000 0.943 51 D HN 0.221 nan 8.370 nan 0.000 0.518 52 K N 1.000 121.432 120.400 0.053 0.000 2.482 52 K HA 0.414 4.729 4.320 -0.009 0.000 0.251 52 K C -2.871 173.753 176.600 0.041 0.000 0.936 52 K CA -2.026 54.287 56.287 0.044 0.000 0.791 52 K CB 2.757 35.283 32.500 0.044 0.000 1.213 52 K HN -0.207 nan 8.250 nan 0.000 0.428 53 P HA -0.033 nan 4.420 nan 0.000 0.262 53 P C -0.638 176.677 177.300 0.025 0.000 1.182 53 P CA 0.292 63.409 63.100 0.028 0.000 0.761 53 P CB 0.307 32.021 31.700 0.023 0.000 0.795 54 N N -0.894 117.819 118.700 0.022 0.000 2.741 54 N HA -0.131 4.603 4.740 -0.009 0.000 0.251 54 N C -0.732 174.786 175.510 0.014 0.000 1.112 54 N CA 0.712 53.770 53.050 0.014 0.000 0.750 54 N CB -1.613 36.881 38.487 0.011 0.000 1.119 54 N HN 0.182 nan 8.380 nan 0.000 0.561 55 V N 0.736 120.665 119.914 0.024 0.000 2.604 55 V HA 0.237 4.351 4.120 -0.009 0.000 0.305 55 V C 0.272 176.386 176.094 0.034 0.000 1.043 55 V CA -0.975 61.343 62.300 0.030 0.000 0.888 55 V CB 2.336 34.186 31.823 0.044 0.000 0.995 55 V HN -0.007 nan 8.190 nan 0.000 0.429 56 D N 2.739 123.153 120.400 0.023 0.000 2.488 56 D HA 0.077 4.712 4.640 -0.009 0.000 0.238 56 D C 0.664 177.031 176.300 0.112 0.000 1.138 56 D CA 0.385 54.399 54.000 0.024 0.000 0.873 56 D CB 1.099 41.895 40.800 -0.006 0.000 1.183 56 D HN 0.726 nan 8.370 nan 0.000 0.458 57 S N 1.702 117.493 115.700 0.151 0.000 2.589 57 S HA 0.088 4.553 4.470 -0.009 0.000 0.265 57 S C 1.544 176.246 174.600 0.170 0.000 1.342 57 S CA -0.660 57.642 58.200 0.171 0.000 1.005 57 S CB 0.760 64.097 63.200 0.227 0.000 0.909 57 S HN 0.452 nan 8.310 nan 0.000 0.555 58 L N 0.578 121.863 121.223 0.104 0.000 2.141 58 L HA -0.052 4.283 4.340 -0.009 0.000 0.209 58 L C 2.301 179.250 176.870 0.131 0.000 1.094 58 L CA 1.347 56.204 54.840 0.028 0.000 0.763 58 L CB -0.595 41.465 42.059 0.001 0.000 0.908 58 L HN 0.851 nan 8.230 nan 0.000 0.437 59 Y N -0.422 119.898 120.300 0.034 0.000 2.114 59 Y HA -0.419 4.126 4.550 -0.008 0.000 0.282 59 Y C 2.587 178.570 175.900 0.138 0.000 1.165 59 Y CA 1.684 59.803 58.100 0.031 0.000 1.148 59 Y CB -0.109 38.234 38.460 -0.195 0.000 0.972 59 Y HN 0.157 nan 8.280 nan 0.000 0.504 60 F N 1.018 121.059 119.950 0.153 0.000 2.075 60 F HA -0.261 4.260 4.527 -0.010 0.000 0.297 60 F C 2.743 178.603 175.800 0.099 0.000 1.113 60 F CA 2.342 60.387 58.000 0.074 0.000 1.218 60 F CB -0.794 38.233 39.000 0.044 0.000 0.984 60 F HN 0.083 nan 8.300 nan 0.000 0.472 61 T N -1.332 113.227 114.554 0.009 0.000 2.821 61 T HA -0.225 4.119 4.350 -0.009 0.000 0.267 61 T C 1.852 176.455 174.700 -0.162 0.000 1.046 61 T CA 1.649 63.651 62.100 -0.162 0.000 1.139 61 T CB -0.653 68.052 68.868 -0.271 0.000 0.871 61 T HN 0.401 nan 8.240 nan 0.000 0.454 62 M N -0.437 119.091 119.600 -0.119 0.000 2.619 62 M HA 0.273 4.748 4.480 -0.009 0.000 0.251 62 M C 0.639 176.733 176.300 -0.344 0.000 1.106 62 M CA 0.988 56.209 55.300 -0.131 0.000 1.086 62 M CB -0.105 32.399 32.600 -0.160 0.000 1.465 62 M HN 0.238 nan 8.290 nan 0.000 0.506 63 F N -0.956 118.913 119.950 -0.135 0.000 2.706 63 F HA 0.229 4.750 4.527 -0.010 0.000 0.313 63 F C 0.939 176.569 175.800 -0.284 0.000 1.096 63 F CA -0.091 57.805 58.000 -0.174 0.000 1.219 63 F CB 0.504 39.425 39.000 -0.133 0.000 1.051 63 F HN 0.089 nan 8.300 nan 0.000 0.568 64 N N -0.744 117.797 118.700 -0.265 0.000 2.307 64 N HA 0.142 4.876 4.740 -0.009 0.000 0.248 64 N C -0.625 174.780 175.510 -0.174 0.000 1.322 64 N CA 0.083 52.921 53.050 -0.352 0.000 0.861 64 N CB 0.503 38.466 38.487 -0.872 0.000 1.303 64 N HN 0.013 nan 8.380 nan 0.000 0.498 65 C N 1.265 120.551 119.300 -0.023 0.000 2.700 65 C HA 0.096 4.551 4.460 -0.009 0.000 0.397 65 C C 1.288 176.372 174.990 0.156 0.000 1.301 65 C CA 0.108 59.208 59.018 0.136 0.000 2.219 65 C CB -0.589 27.328 27.740 0.295 0.000 2.699 65 C HN 0.576 nan 8.230 nan 0.000 0.669 66 N N 0.426 119.222 118.700 0.160 0.000 2.740 66 N HA -0.174 4.561 4.740 -0.009 0.000 0.248 66 N C -1.044 174.487 175.510 0.036 0.000 1.062 66 N CA 1.171 54.296 53.050 0.125 0.000 0.704 66 N CB -0.984 37.655 38.487 0.253 0.000 0.968 66 N HN 0.729 nan 8.380 nan 0.000 0.547 67 K N -0.035 120.369 120.400 0.008 0.000 2.477 67 K HA 0.510 4.825 4.320 -0.009 0.000 0.255 67 K C -0.280 176.274 176.600 -0.075 0.000 0.952 67 K CA -0.794 55.474 56.287 -0.032 0.000 0.826 67 K CB 2.461 34.951 32.500 -0.015 0.000 1.331 67 K HN 0.001 nan 8.250 nan 0.000 0.437 68 R N 0.459 120.867 120.500 -0.154 0.000 2.668 68 R HA 0.388 4.722 4.340 -0.009 0.000 0.279 68 R C -0.581 175.736 176.300 0.028 0.000 0.976 68 R CA -0.699 55.230 56.100 -0.286 0.000 0.978 68 R CB 1.967 31.967 30.300 -0.500 0.000 1.133 68 R HN 0.487 nan 8.270 nan 0.000 0.484 69 S N 2.440 118.304 115.700 0.272 0.000 2.478 69 S HA 0.521 4.986 4.470 -0.009 0.000 0.312 69 S C -0.752 173.946 174.600 0.164 0.000 1.094 69 S CA -0.752 57.572 58.200 0.206 0.000 1.081 69 S CB 0.703 64.042 63.200 0.232 0.000 1.007 69 S HN 0.543 nan 8.310 nan 0.000 0.475 70 I N 3.614 124.232 120.570 0.080 0.000 2.498 70 I HA 0.502 4.667 4.170 -0.009 0.000 0.290 70 I C -0.613 175.519 176.117 0.026 0.000 1.032 70 I CA -0.586 60.742 61.300 0.047 0.000 1.073 70 I CB 1.725 39.735 38.000 0.016 0.000 1.251 70 I HN 0.664 nan 8.210 nan 0.000 0.426 71 E N 6.510 126.720 120.200 0.018 0.000 2.283 71 E HA 0.487 4.832 4.350 -0.009 0.000 0.278 71 E C -1.378 175.216 176.600 -0.011 0.000 1.027 71 E CA -0.508 55.898 56.400 0.010 0.000 0.843 71 E CB 1.921 31.625 29.700 0.008 0.000 1.062 71 E HN 0.332 nan 8.360 nan 0.000 0.401 72 L N 2.919 124.146 121.223 0.007 0.000 2.543 72 L HA 0.228 4.563 4.340 -0.009 0.000 0.265 72 L C -1.662 175.224 176.870 0.026 0.000 0.945 72 L CA -0.534 54.310 54.840 0.007 0.000 0.869 72 L CB 2.031 44.098 42.059 0.013 0.000 1.294 72 L HN 0.360 nan 8.230 nan 0.000 0.405 73 D N 5.012 125.422 120.400 0.017 0.000 2.393 73 D HA 0.256 4.891 4.640 -0.009 0.000 0.232 73 D C 0.775 177.098 176.300 0.038 0.000 1.192 73 D CA -0.074 53.940 54.000 0.023 0.000 0.882 73 D CB 0.937 41.744 40.800 0.012 0.000 1.038 73 D HN 0.628 nan 8.370 nan 0.000 0.499 74 M N 2.514 122.145 119.600 0.051 0.000 2.595 74 M HA 0.006 4.481 4.480 -0.009 0.000 0.248 74 M C 1.459 177.801 176.300 0.070 0.000 1.119 74 M CA 0.465 55.814 55.300 0.082 0.000 1.079 74 M CB 0.322 32.982 32.600 0.100 0.000 1.472 74 M HN 0.159 nan 8.290 nan 0.000 0.501 75 K N 0.228 120.647 120.400 0.031 0.000 2.459 75 K HA 0.044 4.358 4.320 -0.009 0.000 0.193 75 K C 0.872 177.486 176.600 0.023 0.000 1.030 75 K CA 0.543 56.840 56.287 0.017 0.000 1.026 75 K CB -0.246 32.251 32.500 -0.006 0.000 0.809 75 K HN 0.361 nan 8.250 nan 0.000 0.504 76 T N -0.343 114.230 114.554 0.032 0.000 2.909 76 T HA 0.159 4.504 4.350 -0.009 0.000 0.289 76 T C -1.760 172.967 174.700 0.044 0.000 1.005 76 T CA -1.855 60.262 62.100 0.029 0.000 1.084 76 T CB 1.509 70.391 68.868 0.024 0.000 0.975 76 T HN -0.199 nan 8.240 nan 0.000 0.509 77 P HA -0.084 nan 4.420 nan 0.000 0.216 77 P C 0.966 178.299 177.300 0.055 0.000 1.150 77 P CA 1.137 64.260 63.100 0.038 0.000 0.837 77 P CB 0.191 31.903 31.700 0.020 0.000 0.786 78 E N -0.035 120.191 120.200 0.044 0.000 2.106 78 E HA -0.054 4.290 4.350 -0.009 0.000 0.192 78 E C 2.408 179.043 176.600 0.058 0.000 0.984 78 E CA 1.423 57.849 56.400 0.045 0.000 0.806 78 E CB -1.327 28.390 29.700 0.027 0.000 0.750 78 E HN 0.261 nan 8.360 nan 0.000 0.458 79 G N 1.253 110.089 108.800 0.061 0.000 2.421 79 G HA2 -0.315 3.639 3.960 -0.009 0.000 0.216 79 G HA3 -0.315 3.639 3.960 -0.009 0.000 0.216 79 G C 1.375 176.354 174.900 0.132 0.000 1.171 79 G CA 0.921 46.066 45.100 0.075 0.000 0.775 79 G HN 0.167 nan 8.290 nan 0.000 0.543 80 K N 0.135 120.645 120.400 0.183 0.000 2.103 80 K HA -0.094 4.220 4.320 -0.009 0.000 0.207 80 K C 2.366 179.154 176.600 0.314 0.000 1.048 80 K CA 1.356 57.844 56.287 0.334 0.000 0.930 80 K CB -0.083 32.579 32.500 0.270 0.000 0.716 80 K HN 0.306 nan 8.250 nan 0.000 0.444 81 E N 1.461 121.770 120.200 0.182 0.000 2.051 81 E HA -0.158 4.187 4.350 -0.009 0.000 0.192 81 E C 1.749 178.424 176.600 0.125 0.000 0.991 81 E CA 1.340 57.827 56.400 0.144 0.000 0.799 81 E CB -0.289 29.465 29.700 0.090 0.000 0.748 81 E HN 0.225 nan 8.360 nan 0.000 0.449 82 L N -0.029 121.251 121.223 0.095 0.000 2.083 82 L HA -0.158 4.177 4.340 -0.009 0.000 0.209 82 L C 2.641 179.544 176.870 0.055 0.000 1.083 82 L CA 0.943 55.819 54.840 0.059 0.000 0.752 82 L CB -0.448 41.630 42.059 0.033 0.000 0.899 82 L HN 0.211 nan 8.230 nan 0.000 0.433 83 L N -0.446 120.823 121.223 0.075 0.000 2.046 83 L HA -0.235 4.099 4.340 -0.009 0.000 0.208 83 L C 2.587 179.489 176.870 0.053 0.000 1.077 83 L CA 1.396 56.240 54.840 0.007 0.000 0.747 83 L CB -0.479 41.495 42.059 -0.142 0.000 0.896 83 L HN 0.302 nan 8.230 nan 0.000 0.432 84 E N -0.360 119.961 120.200 0.201 0.000 2.085 84 E HA -0.292 4.052 4.350 -0.009 0.000 0.194 84 E C 2.231 178.883 176.600 0.086 0.000 0.994 84 E CA 1.383 57.905 56.400 0.202 0.000 0.801 84 E CB -0.104 29.736 29.700 0.233 0.000 0.743 84 E HN 0.570 nan 8.360 nan 0.000 0.453 85 Q N -0.025 119.815 119.800 0.067 0.000 2.084 85 Q HA -0.136 4.198 4.340 -0.009 0.000 0.202 85 Q C 2.216 178.225 176.000 0.015 0.000 0.978 85 Q CA 1.379 57.202 55.803 0.034 0.000 0.844 85 Q CB -0.104 28.652 28.738 0.030 0.000 0.898 85 Q HN 0.346 nan 8.270 nan 0.000 0.426 86 M N -0.016 119.587 119.600 0.006 0.000 2.175 86 M HA -0.130 4.345 4.480 -0.009 0.000 0.264 86 M C 2.112 178.404 176.300 -0.014 0.000 1.063 86 M CA 1.243 56.532 55.300 -0.019 0.000 1.119 86 M CB -0.192 32.376 32.600 -0.052 0.000 1.377 86 M HN 0.202 nan 8.290 nan 0.000 0.415 87 I N 0.320 120.893 120.570 0.005 0.000 2.286 87 I HA -0.303 3.862 4.170 -0.009 0.000 0.248 87 I C 2.151 178.275 176.117 0.012 0.000 1.115 87 I CA 1.427 62.740 61.300 0.023 0.000 1.392 87 I CB -0.349 37.678 38.000 0.046 0.000 1.065 87 I HN 0.262 nan 8.210 nan 0.000 0.418 88 K N 0.632 121.034 120.400 0.004 0.000 2.283 88 K HA -0.106 4.208 4.320 -0.009 0.000 0.202 88 K C 1.576 178.173 176.600 -0.006 0.000 1.048 88 K CA 0.860 57.144 56.287 -0.006 0.000 0.948 88 K CB 0.040 32.536 32.500 -0.006 0.000 0.742 88 K HN 0.312 nan 8.250 nan 0.000 0.458 89 K N -0.023 120.373 120.400 -0.006 0.000 2.374 89 K HA 0.172 4.487 4.320 -0.009 0.000 0.196 89 K C 0.236 176.828 176.600 -0.013 0.000 1.023 89 K CA -0.113 56.167 56.287 -0.011 0.000 1.103 89 K CB 1.030 33.522 32.500 -0.013 0.000 0.848 89 K HN 0.001 nan 8.250 nan 0.000 0.528 90 A N 1.329 124.145 122.820 -0.007 0.000 2.304 90 A HA 0.197 4.511 4.320 -0.009 0.000 0.301 90 A C 0.202 177.787 177.584 0.002 0.000 1.132 90 A CA -0.512 51.522 52.037 -0.005 0.000 0.819 90 A CB 0.661 19.663 19.000 0.004 0.000 1.094 90 A HN 0.019 nan 8.150 nan 0.000 0.492 91 D N -0.095 120.303 120.400 -0.003 0.000 2.262 91 D HA 0.140 4.775 4.640 -0.009 0.000 0.212 91 D C -0.154 176.155 176.300 0.015 0.000 0.964 91 D CA 1.357 55.355 54.000 -0.003 0.000 0.875 91 D CB 0.562 41.349 40.800 -0.021 0.000 0.996 91 D HN 0.251 nan 8.370 nan 0.000 0.497 92 V N 1.605 121.529 119.914 0.016 0.000 2.686 92 V HA 0.344 4.459 4.120 -0.009 0.000 0.306 92 V C -0.437 175.688 176.094 0.051 0.000 1.065 92 V CA -0.621 61.698 62.300 0.031 0.000 0.894 92 V CB 2.271 34.098 31.823 0.008 0.000 1.004 92 V HN -0.073 nan 8.190 nan 0.000 0.424 93 M N 4.323 123.982 119.600 0.097 0.000 2.268 93 M HA 0.717 5.192 4.480 -0.009 0.000 0.344 93 M C -1.056 175.330 176.300 0.144 0.000 1.106 93 M CA -0.707 54.696 55.300 0.172 0.000 1.010 93 M CB 2.034 34.793 32.600 0.265 0.000 1.649 93 M HN 0.416 nan 8.290 nan 0.000 0.443 94 V N 2.311 122.328 119.914 0.172 0.000 2.588 94 V HA 0.636 4.751 4.120 -0.009 0.000 0.304 94 V C -0.827 175.344 176.094 0.127 0.000 1.042 94 V CA -0.651 61.707 62.300 0.096 0.000 0.877 94 V CB 1.835 33.676 31.823 0.031 0.000 0.996 94 V HN 0.925 nan 8.190 nan 0.000 0.425 95 E N 2.824 123.026 120.200 0.003 0.000 2.356 95 E HA 0.581 4.926 4.350 -0.009 0.000 0.275 95 E C -0.865 175.637 176.600 -0.165 0.000 0.904 95 E CA -0.886 55.421 56.400 -0.154 0.000 0.757 95 E CB 1.858 31.422 29.700 -0.226 0.000 1.232 95 E HN 0.540 nan 8.360 nan 0.000 0.442 96 N N 2.572 121.113 118.700 -0.266 0.000 2.646 96 N HA 0.184 4.918 4.740 -0.009 0.000 0.303 96 N C -1.323 174.168 175.510 -0.032 0.000 1.921 96 N CA -0.474 52.518 53.050 -0.097 0.000 0.872 96 N CB -0.427 38.046 38.487 -0.023 0.000 1.327 96 N HN 0.371 nan 8.380 nan 0.000 0.492 97 F N 0.663 120.638 119.950 0.041 0.000 2.390 97 F HA 0.489 5.010 4.527 -0.009 0.000 0.307 97 F C 2.014 177.840 175.800 0.043 0.000 1.227 97 F CA -0.422 57.593 58.000 0.025 0.000 1.179 97 F CB 0.504 39.469 39.000 -0.059 0.000 1.280 97 F HN 0.098 nan 8.300 nan 0.000 0.548 98 G N 0.393 109.355 108.800 0.270 0.000 2.664 98 G HA2 0.270 4.224 3.960 -0.009 0.000 0.242 98 G HA3 0.270 4.224 3.960 -0.009 0.000 0.242 98 G C -2.707 172.268 174.900 0.125 0.000 1.225 98 G CA -1.103 44.082 45.100 0.141 0.000 0.849 98 G HN 0.277 nan 8.290 nan 0.000 0.581 99 P HA 0.160 nan 4.420 nan 0.000 0.261 99 P C 0.983 178.344 177.300 0.101 0.000 1.183 99 P CA 1.476 64.650 63.100 0.123 0.000 0.761 99 P CB 0.758 32.567 31.700 0.182 0.000 0.785 100 G N 2.906 111.762 108.800 0.093 0.000 2.184 100 G HA2 -0.364 3.591 3.960 -0.009 0.000 0.264 100 G HA3 -0.364 3.591 3.960 -0.009 0.000 0.264 100 G C 1.203 176.121 174.900 0.031 0.000 0.975 100 G CA 0.560 45.696 45.100 0.061 0.000 0.642 100 G HN 0.671 nan 8.290 nan 0.000 0.536 101 A N -0.214 122.625 122.820 0.032 0.000 1.858 101 A HA 0.229 4.544 4.320 -0.009 0.000 0.216 101 A C 2.369 179.906 177.584 -0.078 0.000 1.190 101 A CA 2.293 54.298 52.037 -0.052 0.000 0.617 101 A CB -0.366 18.581 19.000 -0.088 0.000 0.827 101 A HN 1.233 nan 8.150 nan 0.000 0.443 102 L N -0.044 121.185 121.223 0.011 0.000 2.093 102 L HA -0.142 4.192 4.340 -0.009 0.000 0.208 102 L C 1.646 178.563 176.870 0.078 0.000 1.085 102 L CA 2.251 57.105 54.840 0.023 0.000 0.755 102 L CB -0.619 41.464 42.059 0.041 0.000 0.904 102 L HN 0.337 nan 8.230 nan 0.000 0.435 103 D N -0.379 120.063 120.400 0.070 0.000 2.104 103 D HA -0.193 4.442 4.640 -0.009 0.000 0.194 103 D C 2.292 178.601 176.300 0.016 0.000 0.994 103 D CA 1.268 55.306 54.000 0.063 0.000 0.830 103 D CB -0.138 40.696 40.800 0.056 0.000 0.959 103 D HN 0.343 nan 8.370 nan 0.000 0.452 104 R N -0.187 120.309 120.500 -0.007 0.000 2.152 104 R HA 0.012 4.346 4.340 -0.009 0.000 0.232 104 R C 2.079 178.356 176.300 -0.038 0.000 1.117 104 R CA 0.602 56.681 56.100 -0.035 0.000 0.981 104 R CB -0.080 30.192 30.300 -0.046 0.000 0.870 104 R HN 0.219 nan 8.270 nan 0.000 0.451 105 M N -0.905 118.692 119.600 -0.004 0.000 2.557 105 M HA 0.032 4.507 4.480 -0.009 0.000 0.259 105 M C 1.274 177.572 176.300 -0.003 0.000 1.086 105 M CA 1.254 56.588 55.300 0.056 0.000 1.096 105 M CB 0.089 32.792 32.600 0.172 0.000 1.424 105 M HN 0.510 nan 8.290 nan 0.000 0.488 106 G N -0.080 108.662 108.800 -0.097 0.000 2.195 106 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.224 106 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.224 106 G C 0.090 174.756 174.900 -0.389 0.000 0.990 106 G CA -0.537 44.362 45.100 -0.335 0.000 0.639 106 G HN 0.420 nan 8.290 nan 0.000 0.514 107 F N 3.501 123.498 119.950 0.078 0.000 2.640 107 F HA 0.414 4.936 4.527 -0.009 0.000 0.331 107 F C 1.568 177.457 175.800 0.148 0.000 1.200 107 F CA 0.127 58.234 58.000 0.178 0.000 1.278 107 F CB 0.099 39.170 39.000 0.118 0.000 1.571 107 F HN 0.201 nan 8.300 nan 0.000 0.576 108 T N -3.000 111.690 114.554 0.227 0.000 2.795 108 T HA -0.163 4.182 4.350 -0.009 0.000 0.314 108 T C 1.301 176.187 174.700 0.311 0.000 1.069 108 T CA -0.614 61.619 62.100 0.222 0.000 1.071 108 T CB 0.822 69.773 68.868 0.138 0.000 0.988 108 T HN 0.666 nan 8.240 nan 0.000 0.543 109 W N 1.352 122.711 121.300 0.099 0.000 2.338 109 W HA -0.192 4.463 4.660 -0.009 0.000 0.304 109 W C 1.543 178.113 176.519 0.085 0.000 1.212 109 W CA 1.476 58.871 57.345 0.084 0.000 1.264 109 W CB -0.122 29.373 29.460 0.058 0.000 1.142 109 W HN 0.808 nan 8.180 nan 0.000 0.512 110 E N -0.107 120.070 120.200 -0.039 0.000 2.085 110 E HA -0.275 4.070 4.350 -0.009 0.000 0.194 110 E C 1.743 178.282 176.600 -0.100 0.000 0.994 110 E CA 1.937 58.237 56.400 -0.166 0.000 0.801 110 E CB -1.195 28.491 29.700 -0.023 0.000 0.743 110 E HN 0.382 nan 8.360 nan 0.000 0.453 111 Y N 0.503 120.739 120.300 -0.108 0.000 2.220 111 Y HA -0.070 4.474 4.550 -0.009 0.000 0.291 111 Y C 1.869 177.736 175.900 -0.056 0.000 1.129 111 Y CA 0.990 59.039 58.100 -0.085 0.000 1.161 111 Y CB -0.248 38.162 38.460 -0.084 0.000 0.997 111 Y HN -0.010 nan 8.280 nan 0.000 0.522 112 I N 0.024 120.566 120.570 -0.047 0.000 2.208 112 I HA -0.396 3.769 4.170 -0.009 0.000 0.245 112 I C 2.387 178.344 176.117 -0.267 0.000 1.097 112 I CA 1.697 62.951 61.300 -0.077 0.000 1.363 112 I CB -0.461 37.643 38.000 0.174 0.000 1.051 112 I HN 0.298 nan 8.210 nan 0.000 0.413 113 Q N 0.128 119.624 119.800 -0.506 0.000 2.135 113 Q HA -0.283 4.051 4.340 -0.009 0.000 0.204 113 Q C 2.157 177.972 176.000 -0.308 0.000 0.981 113 Q CA 1.751 57.227 55.803 -0.544 0.000 0.856 113 Q CB -0.181 28.100 28.738 -0.761 0.000 0.902 113 Q HN 0.526 nan 8.270 nan 0.000 0.425 114 E N 0.709 120.743 120.200 -0.276 0.000 2.051 114 E HA -0.190 4.155 4.350 -0.009 0.000 0.192 114 E C 1.981 178.453 176.600 -0.213 0.000 0.991 114 E CA 0.713 56.990 56.400 -0.204 0.000 0.799 114 E CB 0.001 29.607 29.700 -0.157 0.000 0.748 114 E HN 0.301 nan 8.360 nan 0.000 0.449 115 L N 0.157 121.198 121.223 -0.303 0.000 2.046 115 L HA -0.117 4.218 4.340 -0.009 0.000 0.208 115 L C 1.130 177.924 176.870 -0.128 0.000 1.077 115 L CA 0.745 55.446 54.840 -0.232 0.000 0.747 115 L CB -0.122 41.780 42.059 -0.261 0.000 0.896 115 L HN 0.125 nan 8.230 nan 0.000 0.432 116 N N -1.528 117.100 118.700 -0.120 0.000 2.629 116 N HA 0.165 4.899 4.740 -0.009 0.000 0.277 116 N C -2.325 173.140 175.510 -0.076 0.000 1.188 116 N CA -1.374 51.634 53.050 -0.070 0.000 0.835 116 N CB 1.478 39.947 38.487 -0.030 0.000 1.420 116 N HN -0.282 nan 8.380 nan 0.000 0.542 117 P HA 0.047 nan 4.420 nan 0.000 0.225 117 P C 0.723 178.014 177.300 -0.015 0.000 1.148 117 P CA 0.910 63.969 63.100 -0.069 0.000 0.779 117 P CB 0.408 32.074 31.700 -0.057 0.000 0.780 118 R N -1.280 119.218 120.500 -0.003 0.000 2.280 118 R HA 0.151 4.486 4.340 -0.009 0.000 0.195 118 R C 0.586 176.914 176.300 0.047 0.000 0.935 118 R CA -0.094 56.014 56.100 0.014 0.000 1.033 118 R CB -0.116 30.179 30.300 -0.008 0.000 0.964 118 R HN 0.087 nan 8.270 nan 0.000 0.489 119 V N 1.857 121.813 119.914 0.071 0.000 2.686 119 V HA 0.169 4.284 4.120 -0.009 0.000 0.295 119 V C -0.073 176.149 176.094 0.213 0.000 1.055 119 V CA -0.138 62.229 62.300 0.112 0.000 1.050 119 V CB 0.852 32.740 31.823 0.108 0.000 0.984 119 V HN 0.049 nan 8.190 nan 0.000 0.482 120 I N 6.655 127.311 120.570 0.144 0.000 2.359 120 I HA 0.341 4.505 4.170 -0.009 0.000 0.294 120 I C -0.513 175.655 176.117 0.084 0.000 0.987 120 I CA -0.474 60.889 61.300 0.105 0.000 1.225 120 I CB 1.611 39.626 38.000 0.026 0.000 1.366 120 I HN 0.446 nan 8.210 nan 0.000 0.466 121 L N 7.392 128.605 121.223 -0.016 0.000 2.282 121 L HA 0.789 5.123 4.340 -0.009 0.000 0.288 121 L C -0.364 176.429 176.870 -0.128 0.000 1.033 121 L CA -0.122 54.696 54.840 -0.037 0.000 0.807 121 L CB 1.065 43.108 42.059 -0.026 0.000 1.209 121 L HN 0.670 nan 8.230 nan 0.000 0.423 122 A N 3.624 126.413 122.820 -0.052 0.000 2.343 122 A HA 0.865 5.180 4.320 -0.009 0.000 0.308 122 A C -0.809 176.750 177.584 -0.041 0.000 1.092 122 A CA -0.457 51.546 52.037 -0.058 0.000 0.751 122 A CB 1.156 20.137 19.000 -0.031 0.000 1.203 122 A HN 0.679 nan 8.150 nan 0.000 0.452 123 S N 0.571 116.241 115.700 -0.051 0.000 2.536 123 S HA 0.602 5.067 4.470 -0.009 0.000 0.287 123 S C -0.568 174.011 174.600 -0.034 0.000 1.101 123 S CA -0.560 57.616 58.200 -0.040 0.000 0.950 123 S CB 1.780 64.959 63.200 -0.036 0.000 1.056 123 S HN 0.639 nan 8.310 nan 0.000 0.481 124 V N 3.423 123.318 119.914 -0.031 0.000 2.439 124 V HA 0.465 4.580 4.120 -0.009 0.000 0.282 124 V C -0.105 175.972 176.094 -0.028 0.000 1.039 124 V CA -0.432 61.849 62.300 -0.032 0.000 0.913 124 V CB 1.061 32.865 31.823 -0.032 0.000 0.983 124 V HN 0.787 nan 8.190 nan 0.000 0.460 125 K N 2.503 122.880 120.400 -0.038 0.000 2.400 125 K HA 0.633 4.948 4.320 -0.009 0.000 0.246 125 K C 1.161 177.714 176.600 -0.079 0.000 0.995 125 K CA -0.371 55.897 56.287 -0.032 0.000 0.840 125 K CB 1.872 34.365 32.500 -0.010 0.000 1.293 125 K HN 0.563 nan 8.250 nan 0.000 0.445 126 G N 0.250 109.002 108.800 -0.080 0.000 2.424 126 G HA2 -0.076 3.879 3.960 -0.009 0.000 0.214 126 G HA3 -0.076 3.879 3.960 -0.009 0.000 0.214 126 G C -0.272 174.391 174.900 -0.394 0.000 1.202 126 G CA 1.074 46.054 45.100 -0.200 0.000 0.793 126 G HN 0.421 nan 8.290 nan 0.000 0.534 127 Y N -0.369 119.833 120.300 -0.163 0.000 2.509 127 Y HA 0.651 5.195 4.550 -0.009 0.000 0.341 127 Y C 0.562 176.379 175.900 -0.138 0.000 1.038 127 Y CA -1.050 56.896 58.100 -0.256 0.000 1.089 127 Y CB 1.754 39.924 38.460 -0.483 0.000 1.241 127 Y HN 0.269 nan 8.280 nan 0.000 0.468 128 A N 1.202 124.071 122.820 0.083 0.000 2.425 128 A HA 0.127 4.441 4.320 -0.009 0.000 0.242 128 A C 0.112 177.745 177.584 0.081 0.000 1.077 128 A CA -0.468 51.614 52.037 0.076 0.000 0.781 128 A CB 0.001 19.059 19.000 0.097 0.000 1.020 128 A HN 0.814 nan 8.150 nan 0.000 0.494 129 E N 0.222 120.445 120.200 0.038 0.000 2.465 129 E HA 0.310 4.655 4.350 -0.009 0.000 0.260 129 E C 1.263 177.880 176.600 0.029 0.000 0.980 129 E CA 1.126 57.539 56.400 0.022 0.000 0.927 129 E CB -0.019 29.691 29.700 0.016 0.000 0.934 129 E HN 1.365 nan 8.360 nan 0.000 0.459 130 G N 3.791 112.595 108.800 0.007 0.000 2.234 130 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.235 130 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.235 130 G C 0.208 175.110 174.900 0.003 0.000 0.997 130 G CA 0.222 45.323 45.100 0.002 0.000 0.623 130 G HN 0.768 nan 8.290 nan 0.000 0.514 131 H N 1.396 120.428 119.070 -0.064 0.000 2.897 131 H HA 0.454 5.005 4.556 -0.009 0.000 0.347 131 H C 1.888 177.129 175.328 -0.146 0.000 1.068 131 H CA 0.889 56.893 56.048 -0.073 0.000 1.426 131 H CB 1.215 30.968 29.762 -0.015 0.000 1.410 131 H HN 0.391 nan 8.280 nan 0.000 0.597 132 A N 4.637 127.406 122.820 -0.084 0.000 1.997 132 A HA -0.249 4.066 4.320 -0.009 0.000 0.221 132 A C 1.587 179.151 177.584 -0.034 0.000 1.172 132 A CA 1.851 53.860 52.037 -0.047 0.000 0.645 132 A CB -0.098 18.843 19.000 -0.098 0.000 0.813 132 A HN 0.748 nan 8.150 nan 0.000 0.454 133 N N -0.125 118.582 118.700 0.012 0.000 2.279 133 N HA 0.059 4.794 4.740 -0.009 0.000 0.226 133 N C 1.110 176.366 175.510 -0.425 0.000 1.126 133 N CA 0.696 53.468 53.050 -0.463 0.000 0.846 133 N CB 0.104 37.809 38.487 -1.303 0.000 1.050 133 N HN 0.834 nan 8.380 nan 0.000 0.502 134 E N -0.256 119.786 120.200 -0.262 0.000 2.209 134 E HA -0.201 4.144 4.350 -0.009 0.000 0.196 134 E C 0.235 176.709 176.600 -0.210 0.000 0.993 134 E CA 1.196 57.457 56.400 -0.232 0.000 0.819 134 E CB -0.238 29.274 29.700 -0.314 0.000 0.745 134 E HN 0.363 nan 8.360 nan 0.000 0.477 135 H N 0.238 119.312 119.070 0.007 0.000 2.526 135 H HA 0.301 4.851 4.556 -0.009 0.000 0.274 135 H C 0.292 175.633 175.328 0.022 0.000 0.999 135 H CA 0.046 56.104 56.048 0.016 0.000 1.157 135 H CB 0.015 29.780 29.762 0.005 0.000 1.407 135 H HN 0.146 nan 8.280 nan 0.000 0.568 136 L N 1.180 122.470 121.223 0.111 0.000 2.357 136 L HA 0.255 4.589 4.340 -0.009 0.000 0.273 136 L C 0.525 177.458 176.870 0.105 0.000 1.080 136 L CA -0.522 54.383 54.840 0.108 0.000 0.803 136 L CB 1.392 43.516 42.059 0.110 0.000 1.174 136 L HN -0.127 nan 8.230 nan 0.000 0.443 137 K N 1.823 122.256 120.400 0.055 0.000 2.205 137 K HA 0.548 4.862 4.320 -0.009 0.000 0.279 137 K C -1.065 175.506 176.600 -0.048 0.000 1.027 137 K CA -0.461 55.815 56.287 -0.018 0.000 0.932 137 K CB 1.781 34.252 32.500 -0.048 0.000 1.032 137 K HN 0.240 nan 8.250 nan 0.000 0.466 138 V N 3.831 123.666 119.914 -0.133 0.000 2.686 138 V HA 0.311 4.425 4.120 -0.009 0.000 0.306 138 V C -1.279 174.700 176.094 -0.192 0.000 1.065 138 V CA -0.954 61.280 62.300 -0.110 0.000 0.894 138 V CB 1.134 32.885 31.823 -0.121 0.000 1.004 138 V HN 0.599 nan 8.190 nan 0.000 0.424 139 Y N 1.109 121.415 120.300 0.010 0.000 2.567 139 Y HA 0.438 4.983 4.550 -0.008 0.000 0.333 139 Y C 1.308 177.206 175.900 -0.003 0.000 1.106 139 Y CA -0.586 57.525 58.100 0.018 0.000 1.157 139 Y CB 1.335 39.830 38.460 0.058 0.000 1.277 139 Y HN 0.785 nan 8.280 nan 0.000 0.490 140 E N 1.154 121.480 120.200 0.211 0.000 2.351 140 E HA -0.386 3.958 4.350 -0.009 0.000 0.249 140 E C 1.187 177.819 176.600 0.053 0.000 1.062 140 E CA 2.786 59.239 56.400 0.089 0.000 1.066 140 E CB -0.336 29.405 29.700 0.069 0.000 0.955 140 E HN 0.748 nan 8.360 nan 0.000 0.504 141 N N -0.784 117.955 118.700 0.064 0.000 2.396 141 N HA -0.056 4.678 4.740 -0.009 0.000 0.180 141 N C 1.803 177.336 175.510 0.037 0.000 1.028 141 N CA 1.059 54.132 53.050 0.039 0.000 0.893 141 N CB -0.113 38.395 38.487 0.036 0.000 0.967 141 N HN 0.131 nan 8.380 nan 0.000 0.440 142 V N 1.391 121.340 119.914 0.058 0.000 2.343 142 V HA -0.202 3.913 4.120 -0.009 0.000 0.247 142 V C 2.400 178.484 176.094 -0.016 0.000 1.051 142 V CA 1.868 64.194 62.300 0.042 0.000 1.036 142 V CB -0.906 30.958 31.823 0.068 0.000 0.654 142 V HN 0.280 nan 8.190 nan 0.000 0.451 143 A N -0.966 121.821 122.820 -0.055 0.000 1.930 143 A HA -0.237 4.078 4.320 -0.009 0.000 0.217 143 A C 2.185 179.723 177.584 -0.077 0.000 1.175 143 A CA 1.571 53.533 52.037 -0.124 0.000 0.627 143 A CB -0.439 18.478 19.000 -0.137 0.000 0.815 143 A HN 0.608 nan 8.150 nan 0.000 0.443 144 Q N -0.880 118.899 119.800 -0.036 0.000 2.135 144 Q HA -0.213 4.122 4.340 -0.009 0.000 0.204 144 Q C 2.310 178.306 176.000 -0.007 0.000 0.981 144 Q CA 1.741 57.532 55.803 -0.020 0.000 0.856 144 Q CB -0.454 28.280 28.738 -0.006 0.000 0.902 144 Q HN 0.772 nan 8.270 nan 0.000 0.425 145 C N 0.229 119.531 119.300 0.003 0.000 2.466 145 C HA -0.075 4.380 4.460 -0.009 0.000 0.278 145 C C 3.151 178.158 174.990 0.029 0.000 1.288 145 C CA 1.052 60.083 59.018 0.023 0.000 1.722 145 C CB -0.930 26.831 27.740 0.036 0.000 2.017 145 C HN 0.651 nan 8.230 nan 0.000 0.488 146 S N 0.832 116.539 115.700 0.012 0.000 2.423 146 S HA -0.011 4.454 4.470 -0.009 0.000 0.231 146 S C 1.707 176.319 174.600 0.020 0.000 1.014 146 S CA 1.557 59.777 58.200 0.034 0.000 0.965 146 S CB -0.547 62.630 63.200 -0.038 0.000 0.785 146 S HN 0.613 nan 8.310 nan 0.000 0.495 147 G N -0.440 108.348 108.800 -0.020 0.000 3.189 147 G HA2 0.472 4.427 3.960 -0.009 0.000 0.225 147 G HA3 0.472 4.427 3.960 -0.009 0.000 0.225 147 G C 0.987 175.890 174.900 0.006 0.000 1.159 147 G CA -0.010 45.079 45.100 -0.018 0.000 0.763 147 G HN 1.307 nan 8.290 nan 0.000 0.549 148 G N -0.723 108.089 108.800 0.020 0.000 2.195 148 G HA2 -0.092 3.863 3.960 -0.009 0.000 0.246 148 G HA3 -0.092 3.863 3.960 -0.009 0.000 0.246 148 G C 1.408 176.326 174.900 0.030 0.000 0.984 148 G CA 0.987 46.106 45.100 0.032 0.000 0.633 148 G HN 1.081 nan 8.290 nan 0.000 0.525 149 A N 0.643 123.473 122.820 0.016 0.000 1.873 149 A HA 0.449 4.763 4.320 -0.009 0.000 0.215 149 A C 2.847 180.441 177.584 0.016 0.000 1.186 149 A CA 2.880 54.923 52.037 0.012 0.000 0.616 149 A CB -0.956 18.043 19.000 -0.002 0.000 0.823 149 A HN 1.771 nan 8.150 nan 0.000 0.442 150 A N -0.070 122.761 122.820 0.018 0.000 1.902 150 A HA 0.142 4.456 4.320 -0.009 0.000 0.217 150 A C 2.497 180.101 177.584 0.033 0.000 1.181 150 A CA 2.143 54.193 52.037 0.021 0.000 0.623 150 A CB -1.067 17.947 19.000 0.023 0.000 0.818 150 A HN 1.124 nan 8.150 nan 0.000 0.443 151 A N -0.532 122.314 122.820 0.042 0.000 1.978 151 A HA -0.080 4.235 4.320 -0.009 0.000 0.220 151 A C 2.131 179.757 177.584 0.070 0.000 1.170 151 A CA 2.322 54.392 52.037 0.056 0.000 0.636 151 A CB -0.971 18.064 19.000 0.059 0.000 0.810 151 A HN 0.886 nan 8.150 nan 0.000 0.448 152 T N -4.291 110.302 114.554 0.065 0.000 3.129 152 T HA 0.324 4.669 4.350 -0.009 0.000 0.267 152 T C 0.169 174.896 174.700 0.045 0.000 1.018 152 T CA 0.287 62.438 62.100 0.085 0.000 0.903 152 T CB 0.013 68.941 68.868 0.100 0.000 1.067 152 T HN 0.100 nan 8.240 nan 0.000 0.549 153 T N 1.412 115.976 114.554 0.017 0.000 2.824 153 T HA 0.712 5.057 4.350 -0.009 0.000 0.282 153 T C 0.439 175.119 174.700 -0.032 0.000 0.993 153 T CA 0.142 62.227 62.100 -0.026 0.000 0.967 153 T CB 1.379 70.232 68.868 -0.026 0.000 0.960 153 T HN 0.773 nan 8.240 nan 0.000 0.441 154 G N 2.320 111.062 108.800 -0.097 0.000 2.378 154 G HA2 0.038 3.993 3.960 -0.009 0.000 0.198 154 G HA3 0.038 3.993 3.960 -0.009 0.000 0.198 154 G C -1.461 173.300 174.900 -0.232 0.000 1.223 154 G CA -0.951 44.111 45.100 -0.064 0.000 1.088 154 G HN 0.587 nan 8.290 nan 0.000 0.530 155 F N 0.267 120.106 119.950 -0.184 0.000 2.523 155 F HA 0.532 5.054 4.527 -0.008 0.000 0.329 155 F C 1.443 177.096 175.800 -0.244 0.000 1.061 155 F CA 0.026 57.793 58.000 -0.389 0.000 0.967 155 F CB 1.396 39.959 39.000 -0.728 0.000 1.218 155 F HN 0.760 nan 8.300 nan 0.000 0.480 156 W N -0.071 121.374 121.300 0.242 0.000 2.392 156 W HA -0.099 4.556 4.660 -0.008 0.000 0.279 156 W C 0.975 177.569 176.519 0.125 0.000 1.225 156 W CA 1.104 58.535 57.345 0.144 0.000 1.233 156 W CB -0.753 28.775 29.460 0.114 0.000 1.122 156 W HN 0.403 nan 8.180 nan 0.000 0.561 157 D N -0.314 120.007 120.400 -0.132 0.000 2.424 157 D HA 0.306 4.940 4.640 -0.009 0.000 0.220 157 D C 0.716 176.986 176.300 -0.050 0.000 1.150 157 D CA 0.127 54.121 54.000 -0.009 0.000 0.831 157 D CB -0.234 40.567 40.800 0.002 0.000 0.981 157 D HN 0.168 nan 8.370 nan 0.000 0.500 158 G N 0.399 109.177 108.800 -0.036 0.000 3.015 158 G HA2 0.615 4.570 3.960 -0.009 0.000 0.281 158 G HA3 0.615 4.570 3.960 -0.009 0.000 0.281 158 G C -2.892 172.021 174.900 0.021 0.000 1.386 158 G CA -1.401 43.688 45.100 -0.017 0.000 0.959 158 G HN -0.063 nan 8.290 nan 0.000 0.522 159 P HA 0.360 nan 4.420 nan 0.000 0.276 159 P C -2.763 174.558 177.300 0.035 0.000 1.261 159 P CA -1.354 61.762 63.100 0.028 0.000 0.800 159 P CB 0.386 32.098 31.700 0.019 0.000 1.066 160 P HA 0.093 nan 4.420 nan 0.000 0.265 160 P C -0.489 176.826 177.300 0.026 0.000 1.187 160 P CA 0.823 63.944 63.100 0.035 0.000 0.766 160 P CB -0.019 31.703 31.700 0.037 0.000 0.820 161 T N 1.687 116.253 114.554 0.019 0.000 2.881 161 T HA 0.403 4.747 4.350 -0.009 0.000 0.290 161 T C -0.098 174.604 174.700 0.004 0.000 1.000 161 T CA -0.656 61.451 62.100 0.011 0.000 0.978 161 T CB 1.009 69.883 68.868 0.011 0.000 0.997 161 T HN 0.269 nan 8.240 nan 0.000 0.443 162 V N 1.489 121.405 119.914 0.003 0.000 2.881 162 V HA 0.679 4.794 4.120 -0.009 0.000 0.303 162 V C 0.662 176.749 176.094 -0.012 0.000 1.070 162 V CA -0.628 61.671 62.300 -0.002 0.000 1.074 162 V CB 1.391 33.215 31.823 0.002 0.000 1.012 162 V HN 0.838 nan 8.190 nan 0.000 0.482 163 S N 2.747 118.438 115.700 -0.016 0.000 2.584 163 S HA 0.497 4.961 4.470 -0.009 0.000 0.273 163 S C 1.383 175.970 174.600 -0.022 0.000 1.311 163 S CA 0.094 58.280 58.200 -0.024 0.000 1.034 163 S CB 0.996 64.180 63.200 -0.026 0.000 0.939 163 S HN 1.387 nan 8.310 nan 0.000 0.513 164 G N 2.727 111.511 108.800 -0.028 0.000 2.443 164 G HA2 0.178 4.132 3.960 -0.009 0.000 0.219 164 G HA3 0.178 4.132 3.960 -0.009 0.000 0.219 164 G C 0.592 175.477 174.900 -0.026 0.000 1.131 164 G CA 0.507 45.590 45.100 -0.028 0.000 0.775 164 G HN 1.069 nan 8.290 nan 0.000 0.547 165 A N 0.304 123.110 122.820 -0.024 0.000 2.462 165 A HA 0.583 4.898 4.320 -0.009 0.000 0.243 165 A C 0.975 178.555 177.584 -0.006 0.000 1.076 165 A CA 0.390 52.418 52.037 -0.015 0.000 0.773 165 A CB 0.385 19.375 19.000 -0.017 0.000 1.010 165 A HN 0.972 nan 8.150 nan 0.000 0.493 166 A N 2.997 125.821 122.820 0.008 0.000 3.048 166 A HA 0.406 4.720 4.320 -0.009 0.000 0.264 166 A C 1.042 178.637 177.584 0.018 0.000 1.796 166 A CA -0.315 51.730 52.037 0.014 0.000 1.445 166 A CB -0.893 18.130 19.000 0.038 0.000 1.074 166 A HN 0.853 nan 8.150 nan 0.000 0.621 167 L N 0.970 122.196 121.223 0.005 0.000 2.131 167 L HA -0.070 4.264 4.340 -0.009 0.000 0.210 167 L C 2.004 178.866 176.870 -0.014 0.000 1.092 167 L CA 0.796 55.636 54.840 0.001 0.000 0.759 167 L CB -0.501 41.552 42.059 -0.010 0.000 0.903 167 L HN 0.661 nan 8.230 nan 0.000 0.435 171 N N 2.642 121.397 118.700 0.091 0.000 2.104 171 N HA -0.050 4.685 4.740 -0.009 0.000 0.190 171 N C 1.431 177.064 175.510 0.204 0.000 1.024 171 N CA 2.423 55.559 53.050 0.144 0.000 0.853 171 N CB -0.297 38.252 38.487 0.103 0.000 1.008 171 N HN 0.309 nan 8.380 nan 0.000 0.424 172 S N -0.961 114.785 115.700 0.078 0.000 2.382 172 S HA -0.013 4.452 4.470 -0.009 0.000 0.228 172 S C 1.940 176.592 174.600 0.086 0.000 1.027 172 S CA 1.087 59.312 58.200 0.041 0.000 0.991 172 S CB -0.955 62.226 63.200 -0.030 0.000 0.823 172 S HN 0.642 nan 8.310 nan 0.000 0.469 173 G N 1.941 110.784 108.800 0.072 0.000 2.440 173 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.218 173 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.218 173 G C 1.358 176.308 174.900 0.084 0.000 1.154 173 G CA 0.931 46.070 45.100 0.065 0.000 0.767 173 G HN 0.303 nan 8.290 nan 0.000 0.552 174 M N 0.101 119.767 119.600 0.109 0.000 2.132 174 M HA 0.013 4.488 4.480 -0.009 0.000 0.263 174 M C 2.212 178.541 176.300 0.048 0.000 1.065 174 M CA 1.190 56.544 55.300 0.089 0.000 1.122 174 M CB -1.403 31.248 32.600 0.084 0.000 1.365 174 M HN 0.308 nan 8.290 nan 0.000 0.411 175 H N -0.074 119.013 119.070 0.029 0.000 2.352 175 H HA -0.142 4.408 4.556 -0.009 0.000 0.299 175 H C 1.895 177.226 175.328 0.005 0.000 1.097 175 H CA 1.664 57.720 56.048 0.015 0.000 1.311 175 H CB -0.290 29.474 29.762 0.003 0.000 1.377 175 H HN 0.146 nan 8.280 nan 0.000 0.504 176 L N -0.034 121.260 121.223 0.118 0.000 2.083 176 L HA -0.153 4.181 4.340 -0.009 0.000 0.209 176 L C 2.351 179.236 176.870 0.027 0.000 1.083 176 L CA 1.486 56.356 54.840 0.051 0.000 0.752 176 L CB -0.491 41.586 42.059 0.029 0.000 0.899 176 L HN 0.333 nan 8.230 nan 0.000 0.433 177 M N -1.240 118.377 119.600 0.029 0.000 2.108 177 M HA -0.247 4.227 4.480 -0.009 0.000 0.261 177 M C 2.141 178.437 176.300 -0.007 0.000 1.066 177 M CA 1.863 57.171 55.300 0.013 0.000 1.107 177 M CB -0.154 32.465 32.600 0.032 0.000 1.356 177 M HN 0.300 nan 8.290 nan 0.000 0.406 178 I N -0.328 120.235 120.570 -0.012 0.000 2.163 178 I HA -0.244 3.921 4.170 -0.009 0.000 0.243 178 I C 2.518 178.629 176.117 -0.011 0.000 1.085 178 I CA 1.532 62.816 61.300 -0.026 0.000 1.347 178 I CB -1.227 36.746 38.000 -0.046 0.000 1.044 178 I HN 0.463 nan 8.210 nan 0.000 0.408 179 G N 1.148 109.948 108.800 0.001 0.000 2.440 179 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.218 179 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.218 179 G C 1.699 176.590 174.900 -0.016 0.000 1.154 179 G CA 0.740 45.837 45.100 -0.005 0.000 0.767 179 G HN 0.321 nan 8.290 nan 0.000 0.552 180 I N 0.309 120.870 120.570 -0.015 0.000 2.179 180 I HA -0.130 4.035 4.170 -0.009 0.000 0.242 180 I C 2.734 178.842 176.117 -0.016 0.000 1.088 180 I CA 0.732 62.021 61.300 -0.019 0.000 1.357 180 I CB -0.227 37.764 38.000 -0.015 0.000 1.051 180 I HN 0.121 nan 8.210 nan 0.000 0.409 181 L N 0.441 121.655 121.223 -0.015 0.000 2.083 181 L HA -0.205 4.130 4.340 -0.009 0.000 0.209 181 L C 2.861 179.732 176.870 0.001 0.000 1.083 181 L CA 1.272 56.105 54.840 -0.011 0.000 0.752 181 L CB -0.780 41.265 42.059 -0.023 0.000 0.899 181 L HN 0.253 nan 8.230 nan 0.000 0.433 182 A N 0.183 123.001 122.820 -0.002 0.000 1.908 182 A HA -0.210 4.105 4.320 -0.009 0.000 0.218 182 A C 2.530 180.118 177.584 0.007 0.000 1.181 182 A CA 1.879 53.919 52.037 0.005 0.000 0.627 182 A CB -0.702 18.298 19.000 0.000 0.000 0.818 182 A HN 0.413 nan 8.150 nan 0.000 0.445 183 A N -0.504 122.313 122.820 -0.005 0.000 1.969 183 A HA 0.023 4.338 4.320 -0.009 0.000 0.218 183 A C 2.142 179.719 177.584 -0.011 0.000 1.169 183 A CA 1.372 53.404 52.037 -0.008 0.000 0.635 183 A CB -0.524 18.463 19.000 -0.022 0.000 0.810 183 A HN 0.476 nan 8.150 nan 0.000 0.445 184 L N -0.842 120.372 121.223 -0.015 0.000 2.093 184 L HA -0.146 4.188 4.340 -0.009 0.000 0.208 184 L C 2.682 179.555 176.870 0.005 0.000 1.085 184 L CA 1.096 55.910 54.840 -0.044 0.000 0.755 184 L CB -0.444 41.601 42.059 -0.023 0.000 0.904 184 L HN 0.316 nan 8.230 nan 0.000 0.435 185 E N 0.331 120.581 120.200 0.083 0.000 2.058 185 E HA -0.240 4.105 4.350 -0.009 0.000 0.194 185 E C 2.202 178.880 176.600 0.129 0.000 0.997 185 E CA 1.380 57.875 56.400 0.158 0.000 0.801 185 E CB -0.169 29.581 29.700 0.084 0.000 0.746 185 E HN 0.471 nan 8.360 nan 0.000 0.450 186 I N 0.491 121.097 120.570 0.060 0.000 2.546 186 I HA -0.213 3.952 4.170 -0.009 0.000 0.255 186 I C 2.605 178.743 176.117 0.034 0.000 1.163 186 I CA 0.628 61.956 61.300 0.048 0.000 1.457 186 I CB 0.007 38.027 38.000 0.033 0.000 1.092 186 I HN 0.003 nan 8.210 nan 0.000 0.434 187 R N -0.124 120.369 120.500 -0.013 0.000 2.120 187 R HA -0.213 4.122 4.340 -0.009 0.000 0.234 187 R C 2.253 178.506 176.300 -0.079 0.000 1.123 187 R CA 1.308 57.372 56.100 -0.061 0.000 0.975 187 R CB -0.290 29.940 30.300 -0.118 0.000 0.866 187 R HN 0.483 nan 8.270 nan 0.000 0.446 188 H N 0.313 119.389 119.070 0.009 0.000 2.422 188 H HA -0.117 4.433 4.556 -0.009 0.000 0.298 188 H C 1.672 177.004 175.328 0.007 0.000 1.098 188 H CA 1.665 57.716 56.048 0.005 0.000 1.315 188 H CB 0.227 29.989 29.762 0.001 0.000 1.382 188 H HN 0.298 nan 8.280 nan 0.000 0.523 189 K N -0.316 120.155 120.400 0.118 0.000 2.099 189 K HA -0.033 4.282 4.320 -0.009 0.000 0.203 189 K C 2.313 178.941 176.600 0.047 0.000 1.047 189 K CA 1.497 57.827 56.287 0.071 0.000 0.963 189 K CB 0.080 32.615 32.500 0.058 0.000 0.759 189 K HN 0.261 nan 8.250 nan 0.000 0.451 190 T N -2.726 111.850 114.554 0.037 0.000 3.051 190 T HA 0.162 4.506 4.350 -0.009 0.000 0.255 190 T C 1.577 176.290 174.700 0.020 0.000 1.085 190 T CA 0.504 62.622 62.100 0.029 0.000 1.109 190 T CB 0.278 69.166 68.868 0.033 0.000 0.921 190 T HN 0.348 nan 8.240 nan 0.000 0.488 191 G N 1.814 110.620 108.800 0.011 0.000 2.155 191 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.257 191 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.257 191 G C 0.064 174.964 174.900 0.001 0.000 0.983 191 G CA 0.060 45.160 45.100 -0.001 0.000 0.676 191 G HN 0.658 nan 8.290 nan 0.000 0.528 192 R N -0.078 120.431 120.500 0.016 0.000 2.686 192 R HA 0.644 4.979 4.340 -0.009 0.000 0.286 192 R C 0.648 176.989 176.300 0.068 0.000 0.969 192 R CA -0.103 56.020 56.100 0.039 0.000 0.898 192 R CB 1.353 31.684 30.300 0.051 0.000 1.183 192 R HN 0.367 nan 8.270 nan 0.000 0.456 193 G N 0.747 109.616 108.800 0.115 0.000 2.572 193 G HA2 0.358 4.313 3.960 -0.009 0.000 0.261 193 G HA3 0.358 4.313 3.960 -0.009 0.000 0.261 193 G C -0.551 174.530 174.900 0.302 0.000 1.197 193 G CA -0.201 45.010 45.100 0.184 0.000 0.870 193 G HN 0.372 nan 8.290 nan 0.000 0.548 194 Q N -0.854 119.060 119.800 0.190 0.000 2.528 194 Q HA 0.355 4.690 4.340 -0.009 0.000 0.289 194 Q C -0.767 174.988 176.000 -0.409 0.000 1.091 194 Q CA -0.896 54.941 55.803 0.057 0.000 0.797 194 Q CB 2.754 31.492 28.738 -0.000 0.000 1.466 194 Q HN 0.463 nan 8.270 nan 0.000 0.436 195 K N 1.164 121.067 120.400 -0.828 0.000 2.201 195 K HA 0.495 4.809 4.320 -0.009 0.000 0.278 195 K C -1.444 174.900 176.600 -0.427 0.000 1.027 195 K CA -0.287 55.428 56.287 -0.953 0.000 0.909 195 K CB 1.360 33.031 32.500 -1.382 0.000 1.062 195 K HN 0.354 nan 8.250 nan 0.000 0.465 196 V N 2.690 122.429 119.914 -0.292 0.000 2.789 196 V HA 0.824 4.939 4.120 -0.009 0.000 0.311 196 V C -1.586 174.432 176.094 -0.126 0.000 1.073 196 V CA -0.394 61.809 62.300 -0.162 0.000 0.921 196 V CB 1.784 33.545 31.823 -0.102 0.000 1.009 196 V HN 0.936 nan 8.190 nan 0.000 0.426 197 A N 5.061 127.829 122.820 -0.087 0.000 2.486 197 A HA 0.889 5.203 4.320 -0.009 0.000 0.300 197 A C -1.655 175.907 177.584 -0.037 0.000 1.048 197 A CA -0.531 51.469 52.037 -0.061 0.000 0.696 197 A CB 2.246 21.209 19.000 -0.063 0.000 1.278 197 A HN 1.058 nan 8.150 nan 0.000 0.405 198 V N 1.432 121.328 119.914 -0.030 0.000 2.531 198 V HA 0.674 4.788 4.120 -0.009 0.000 0.301 198 V C 0.452 176.514 176.094 -0.054 0.000 1.034 198 V CA -0.301 61.980 62.300 -0.030 0.000 0.865 198 V CB 1.539 33.359 31.823 -0.005 0.000 0.995 198 V HN 1.377 nan 8.190 nan 0.000 0.424 199 A N 4.931 127.709 122.820 -0.070 0.000 2.331 199 A HA 0.611 4.926 4.320 -0.009 0.000 0.283 199 A C 1.020 178.512 177.584 -0.153 0.000 1.142 199 A CA -0.413 51.561 52.037 -0.105 0.000 0.812 199 A CB 0.612 19.557 19.000 -0.092 0.000 1.074 199 A HN 0.911 nan 8.150 nan 0.000 0.497 200 M N 0.791 120.281 119.600 -0.183 0.000 2.149 200 M HA -0.220 4.254 4.480 -0.009 0.000 0.261 200 M C 2.250 178.415 176.300 -0.223 0.000 1.064 200 M CA 2.052 57.238 55.300 -0.190 0.000 1.102 200 M CB -0.288 32.203 32.600 -0.181 0.000 1.369 200 M HN 0.979 nan 8.290 nan 0.000 0.408 201 Q N 0.726 120.343 119.800 -0.305 0.000 2.096 201 Q HA -0.237 4.098 4.340 -0.009 0.000 0.204 201 Q C 1.177 177.084 176.000 -0.154 0.000 0.982 201 Q CA 1.974 57.620 55.803 -0.261 0.000 0.850 201 Q CB 0.034 28.568 28.738 -0.341 0.000 0.901 201 Q HN 0.468 nan 8.270 nan 0.000 0.422 202 D N -0.118 120.196 120.400 -0.143 0.000 2.149 202 D HA -0.066 4.569 4.640 -0.009 0.000 0.201 202 D C 1.657 177.840 176.300 -0.195 0.000 0.972 202 D CA 1.205 55.137 54.000 -0.112 0.000 0.835 202 D CB -0.266 40.488 40.800 -0.076 0.000 0.966 202 D HN 0.391 nan 8.370 nan 0.000 0.476 203 A N 0.569 123.212 122.820 -0.295 0.000 1.902 203 A HA -0.121 4.193 4.320 -0.009 0.000 0.217 203 A C 2.447 179.836 177.584 -0.325 0.000 1.181 203 A CA 1.096 52.799 52.037 -0.556 0.000 0.623 203 A CB -0.724 17.968 19.000 -0.514 0.000 0.818 203 A HN 0.134 nan 8.150 nan 0.000 0.443 204 V N -0.324 119.480 119.914 -0.184 0.000 2.261 204 V HA -0.232 3.883 4.120 -0.009 0.000 0.246 204 V C 2.478 178.531 176.094 -0.067 0.000 1.047 204 V CA 1.963 64.204 62.300 -0.099 0.000 1.015 204 V CB -0.796 30.977 31.823 -0.082 0.000 0.642 204 V HN 0.563 nan 8.190 nan 0.000 0.446 205 L N 0.793 121.976 121.223 -0.067 0.000 2.079 205 L HA -0.207 4.128 4.340 -0.009 0.000 0.210 205 L C 2.213 179.073 176.870 -0.016 0.000 1.081 205 L CA 2.140 56.963 54.840 -0.028 0.000 0.752 205 L CB -1.194 40.855 42.059 -0.016 0.000 0.896 205 L HN 0.443 nan 8.230 nan 0.000 0.433 206 N N -0.570 118.109 118.700 -0.036 0.000 2.061 206 N HA -0.227 4.508 4.740 -0.009 0.000 0.193 206 N C 1.854 177.390 175.510 0.044 0.000 1.030 206 N CA 1.648 54.708 53.050 0.017 0.000 0.856 206 N CB -0.116 38.403 38.487 0.052 0.000 1.023 206 N HN 0.432 nan 8.380 nan 0.000 0.424 207 L N 0.602 121.846 121.223 0.036 0.000 2.291 207 L HA -0.030 4.304 4.340 -0.009 0.000 0.214 207 L C 1.479 178.363 176.870 0.022 0.000 1.120 207 L CA 0.384 55.248 54.840 0.041 0.000 0.799 207 L CB 0.112 42.197 42.059 0.042 0.000 0.925 207 L HN 0.071 nan 8.230 nan 0.000 0.446 208 V N -0.449 119.474 119.914 0.016 0.000 3.421 208 V HA 0.019 4.134 4.120 -0.009 0.000 0.316 208 V C 2.184 178.294 176.094 0.027 0.000 1.347 208 V CA 0.202 62.514 62.300 0.020 0.000 1.183 208 V CB -0.228 31.605 31.823 0.017 0.000 1.092 208 V HN 0.371 nan 8.190 nan 0.000 0.433 209 R N 1.648 122.164 120.500 0.026 0.000 2.103 209 R HA -0.217 4.118 4.340 -0.009 0.000 0.242 209 R C 2.258 178.576 176.300 0.030 0.000 1.142 209 R CA 2.468 58.584 56.100 0.027 0.000 0.960 209 R CB -0.346 29.970 30.300 0.026 0.000 0.858 209 R HN 0.713 nan 8.270 nan 0.000 0.439 210 I N -0.966 119.624 120.570 0.032 0.000 2.423 210 I HA -0.214 3.951 4.170 -0.009 0.000 0.254 210 I C 1.359 177.513 176.117 0.063 0.000 1.151 210 I CA 1.387 62.712 61.300 0.042 0.000 1.421 210 I CB -0.252 37.772 38.000 0.039 0.000 1.079 210 I HN -0.041 nan 8.210 nan 0.000 0.431 211 K N 0.977 121.417 120.400 0.066 0.000 2.228 211 K HA 0.072 4.386 4.320 -0.009 0.000 0.202 211 K C 2.036 178.671 176.600 0.057 0.000 1.051 211 K CA 0.853 57.190 56.287 0.084 0.000 0.960 211 K CB -0.411 32.141 32.500 0.087 0.000 0.743 211 K HN 0.333 nan 8.250 nan 0.000 0.458 212 L N 1.719 122.966 121.223 0.041 0.000 2.156 212 L HA -0.010 4.324 4.340 -0.009 0.000 0.208 212 L C 2.501 179.382 176.870 0.019 0.000 1.095 212 L CA 1.377 56.233 54.840 0.028 0.000 0.770 212 L CB -0.355 41.718 42.059 0.023 0.000 0.914 212 L HN 0.047 nan 8.230 nan 0.000 0.439 213 R N -0.380 120.133 120.500 0.022 0.000 2.080 213 R HA -0.201 4.134 4.340 -0.009 0.000 0.236 213 R C 1.763 178.066 176.300 0.005 0.000 1.137 213 R CA 2.175 58.283 56.100 0.013 0.000 0.943 213 R CB -0.414 29.897 30.300 0.019 0.000 0.846 213 R HN 0.379 nan 8.270 nan 0.000 0.431 214 D N 0.063 120.477 120.400 0.023 0.000 2.144 214 D HA -0.169 4.465 4.640 -0.009 0.000 0.199 214 D C 1.909 178.183 176.300 -0.043 0.000 0.984 214 D CA 1.029 55.026 54.000 -0.005 0.000 0.834 214 D CB -0.279 40.552 40.800 0.051 0.000 0.955 214 D HN 0.245 nan 8.370 nan 0.000 0.465 215 Q N 0.933 120.726 119.800 -0.011 0.000 2.084 215 Q HA -0.158 4.177 4.340 -0.009 0.000 0.202 215 Q C 1.964 177.950 176.000 -0.024 0.000 0.978 215 Q CA 1.583 57.378 55.803 -0.013 0.000 0.844 215 Q CB -0.182 28.561 28.738 0.009 0.000 0.898 215 Q HN 0.353 nan 8.270 nan 0.000 0.426 216 Q N -0.628 119.160 119.800 -0.021 0.000 2.079 216 Q HA -0.102 4.232 4.340 -0.009 0.000 0.200 216 Q C 2.229 178.203 176.000 -0.042 0.000 0.974 216 Q CA 1.309 57.097 55.803 -0.025 0.000 0.840 216 Q CB -0.101 28.627 28.738 -0.017 0.000 0.898 216 Q HN 0.321 nan 8.270 nan 0.000 0.430 217 R N 0.271 120.738 120.500 -0.055 0.000 2.096 217 R HA -0.187 4.147 4.340 -0.009 0.000 0.240 217 R C 2.299 178.532 176.300 -0.111 0.000 1.139 217 R CA 1.290 57.341 56.100 -0.081 0.000 0.952 217 R CB -0.469 29.776 30.300 -0.092 0.000 0.854 217 R HN 0.170 nan 8.270 nan 0.000 0.436 218 L N 1.541 122.689 121.223 -0.125 0.000 2.017 218 L HA -0.152 4.183 4.340 -0.009 0.000 0.208 218 L C 1.768 178.592 176.870 -0.078 0.000 1.073 218 L CA 1.836 56.593 54.840 -0.139 0.000 0.745 218 L CB -0.393 41.600 42.059 -0.110 0.000 0.894 218 L HN 0.133 nan 8.230 nan 0.000 0.432 219 E N -0.754 119.417 120.200 -0.049 0.000 2.110 219 E HA -0.230 4.115 4.350 -0.009 0.000 0.193 219 E C 2.262 178.842 176.600 -0.035 0.000 0.988 219 E CA 1.268 57.650 56.400 -0.030 0.000 0.804 219 E CB -0.095 29.593 29.700 -0.019 0.000 0.745 219 E HN 0.501 nan 8.360 nan 0.000 0.458 220 R N -0.294 120.179 120.500 -0.044 0.000 2.119 220 R HA -0.035 4.300 4.340 -0.009 0.000 0.222 220 R C 2.242 178.513 176.300 -0.049 0.000 1.088 220 R CA 1.674 57.749 56.100 -0.042 0.000 0.984 220 R CB 0.123 30.398 30.300 -0.042 0.000 0.884 220 R HN 0.222 nan 8.270 nan 0.000 0.447 221 T N -5.366 109.147 114.554 -0.069 0.000 2.969 221 T HA 0.221 4.565 4.350 -0.009 0.000 0.258 221 T C 1.321 175.968 174.700 -0.087 0.000 0.962 221 T CA 0.465 62.519 62.100 -0.078 0.000 0.903 221 T CB 1.202 70.012 68.868 -0.096 0.000 1.177 221 T HN 0.284 nan 8.240 nan 0.000 0.511 222 G N 1.450 110.195 108.800 -0.092 0.000 2.184 222 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.264 222 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.264 222 G C -0.074 174.739 174.900 -0.146 0.000 0.975 222 G CA 0.492 45.548 45.100 -0.074 0.000 0.642 222 G HN 0.885 nan 8.290 nan 0.000 0.536 223 I N -0.490 119.894 120.570 -0.309 0.000 2.841 223 I HA 0.590 4.755 4.170 -0.009 0.000 0.298 223 I C -1.149 174.514 176.117 -0.755 0.000 1.304 223 I CA -1.361 59.562 61.300 -0.630 0.000 1.019 223 I CB 1.724 39.531 38.000 -0.323 0.000 1.282 223 I HN -0.037 nan 8.210 nan 0.000 0.432 224 L N 7.083 127.539 121.223 -1.278 0.000 2.353 224 L HA 0.501 4.835 4.340 -0.009 0.000 0.270 224 L C 0.946 177.651 176.870 -0.275 0.000 1.003 224 L CA -0.357 54.083 54.840 -0.667 0.000 0.862 224 L CB 1.609 43.198 42.059 -0.783 0.000 1.221 224 L HN 0.791 nan 8.230 nan 0.000 0.430 225 A N 2.296 125.078 122.820 -0.062 0.000 2.015 225 A HA -0.125 4.190 4.320 -0.009 0.000 0.219 225 A C 1.982 179.688 177.584 0.203 0.000 1.163 225 A CA 1.374 53.456 52.037 0.075 0.000 0.646 225 A CB -0.136 18.944 19.000 0.133 0.000 0.806 225 A HN 0.812 nan 8.150 nan 0.000 0.448 226 E N -1.202 119.200 120.200 0.336 0.000 2.478 226 E HA -0.044 4.301 4.350 -0.009 0.000 0.194 226 E C -0.484 176.302 176.600 0.309 0.000 1.045 226 E CA -0.155 56.465 56.400 0.367 0.000 0.868 226 E CB -0.407 29.552 29.700 0.433 0.000 0.885 226 E HN 0.520 nan 8.360 nan 0.000 0.505 227 Y N 1.561 121.975 120.300 0.190 0.000 2.326 227 Y HA 0.164 4.709 4.550 -0.008 0.000 0.333 227 Y C -1.270 174.716 175.900 0.144 0.000 1.240 227 Y CA -2.060 56.182 58.100 0.237 0.000 1.365 227 Y CB 0.615 39.327 38.460 0.420 0.000 1.289 227 Y HN -0.111 nan 8.280 nan 0.000 0.548 228 P HA -0.188 nan 4.420 nan 0.000 0.218 228 P C 0.834 178.077 177.300 -0.096 0.000 1.148 228 P CA 1.551 64.633 63.100 -0.029 0.000 0.822 228 P CB 0.303 31.940 31.700 -0.105 0.000 0.784 229 Q N -0.760 118.977 119.800 -0.104 0.000 2.291 229 Q HA -0.012 4.322 4.340 -0.009 0.000 0.206 229 Q C 1.992 177.945 176.000 -0.078 0.000 0.976 229 Q CA 1.503 57.136 55.803 -0.284 0.000 0.875 229 Q CB -0.959 27.375 28.738 -0.674 0.000 0.927 229 Q HN 0.212 nan 8.270 nan 0.000 0.450 230 A N -0.189 122.749 122.820 0.197 0.000 2.251 230 A HA 0.021 4.336 4.320 -0.009 0.000 0.209 230 A C 0.216 177.810 177.584 0.017 0.000 1.187 230 A CA -0.068 52.089 52.037 0.200 0.000 0.823 230 A CB 0.246 19.404 19.000 0.263 0.000 0.846 230 A HN 0.090 nan 8.150 nan 0.000 0.486 231 Q N 0.901 120.671 119.800 -0.049 0.000 2.279 231 Q HA 0.293 4.628 4.340 -0.009 0.000 0.256 231 Q C -2.663 173.277 176.000 -0.100 0.000 0.937 231 Q CA -2.392 53.343 55.803 -0.114 0.000 0.933 231 Q CB 0.160 28.781 28.738 -0.195 0.000 1.189 231 Q HN 0.123 nan 8.270 nan 0.000 0.417 232 P HA -0.082 nan 4.420 nan 0.000 0.258 232 P C -0.440 176.808 177.300 -0.085 0.000 1.187 232 P CA 0.230 63.274 63.100 -0.093 0.000 0.767 232 P CB 0.201 31.852 31.700 -0.082 0.000 0.770 233 N N 1.771 120.377 118.700 -0.156 0.000 2.667 233 N HA -0.248 4.487 4.740 -0.009 0.000 0.263 233 N C -0.126 175.309 175.510 -0.126 0.000 1.038 233 N CA 0.673 53.588 53.050 -0.225 0.000 0.749 233 N CB -1.205 37.272 38.487 -0.016 0.000 0.892 233 N HN 0.465 nan 8.380 nan 0.000 0.546 234 F N -0.026 119.683 119.950 -0.402 0.000 2.522 234 F HA 0.437 4.958 4.527 -0.010 0.000 0.275 234 F C 0.865 176.506 175.800 -0.265 0.000 0.890 234 F CA 0.841 58.705 58.000 -0.225 0.000 1.157 234 F CB -0.319 38.540 39.000 -0.235 0.000 1.117 234 F HN 0.137 nan 8.300 nan 0.000 0.787 235 A N 0.987 123.367 122.820 -0.734 0.000 2.354 235 A HA 0.526 4.841 4.320 -0.009 0.000 0.269 235 A C -1.462 175.699 177.584 -0.705 0.000 1.109 235 A CA -0.029 51.506 52.037 -0.837 0.000 0.800 235 A CB -0.417 17.775 19.000 -1.347 0.000 1.045 235 A HN 0.323 nan 8.150 nan 0.000 0.489 236 F N 0.451 120.349 119.950 -0.085 0.000 2.577 236 F HA 0.415 4.936 4.527 -0.009 0.000 0.318 236 F C 0.435 176.303 175.800 0.113 0.000 1.065 236 F CA -0.661 57.338 58.000 -0.001 0.000 0.929 236 F CB 1.913 40.914 39.000 0.001 0.000 1.237 236 F HN 0.764 nan 8.300 nan 0.000 0.468 237 D N 0.194 120.741 120.400 0.245 0.000 2.469 237 D HA 0.224 4.858 4.640 -0.009 0.000 0.278 237 D C 1.300 177.701 176.300 0.167 0.000 1.231 237 D CA -0.386 53.727 54.000 0.188 0.000 1.075 237 D CB 0.384 41.248 40.800 0.108 0.000 1.121 237 D HN 0.504 nan 8.370 nan 0.000 0.571 238 R N -0.541 120.028 120.500 0.115 0.000 2.070 238 R HA -0.154 4.181 4.340 -0.009 0.000 0.233 238 R C 1.215 177.554 176.300 0.065 0.000 1.137 238 R CA 2.026 58.174 56.100 0.080 0.000 0.945 238 R CB -0.530 29.806 30.300 0.059 0.000 0.845 238 R HN 0.693 nan 8.270 nan 0.000 0.430 239 D N -1.614 118.825 120.400 0.064 0.000 2.378 239 D HA 0.057 4.691 4.640 -0.009 0.000 0.227 239 D C 0.895 177.230 176.300 0.058 0.000 1.012 239 D CA 0.846 54.876 54.000 0.050 0.000 0.905 239 D CB 0.255 41.081 40.800 0.043 0.000 0.895 239 D HN 0.463 nan 8.370 nan 0.000 0.532 240 G N -0.536 108.320 108.800 0.093 0.000 2.132 240 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.234 240 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.234 240 G C -0.264 174.769 174.900 0.221 0.000 0.989 240 G CA -0.239 44.916 45.100 0.092 0.000 0.676 240 G HN 0.378 nan 8.290 nan 0.000 0.522 241 N N 1.225 120.075 118.700 0.251 0.000 2.492 241 N HA 0.525 5.259 4.740 -0.009 0.000 0.289 241 N C -2.555 173.086 175.510 0.219 0.000 1.133 241 N CA -1.461 51.746 53.050 0.263 0.000 0.961 241 N CB 1.834 40.389 38.487 0.115 0.000 1.186 241 N HN 0.103 nan 8.380 nan 0.000 0.493 242 P HA 0.118 nan 4.420 nan 0.000 0.271 242 P C -0.119 176.998 177.300 -0.305 0.000 1.216 242 P CA 0.019 62.842 63.100 -0.461 0.000 0.771 242 P CB 0.792 32.273 31.700 -0.366 0.000 0.864 243 L N 2.507 123.490 121.223 -0.400 0.000 2.436 243 L HA 0.375 4.710 4.340 -0.009 0.000 0.265 243 L C 1.189 177.901 176.870 -0.265 0.000 1.168 243 L CA 0.367 55.029 54.840 -0.295 0.000 0.815 243 L CB 0.634 42.471 42.059 -0.369 0.000 1.109 243 L HN 0.599 nan 8.230 nan 0.000 0.462 244 S N 0.251 115.814 115.700 -0.229 0.000 2.615 244 S HA 0.407 4.872 4.470 -0.009 0.000 0.269 244 S C -0.136 174.335 174.600 -0.215 0.000 1.161 244 S CA -0.747 57.352 58.200 -0.168 0.000 0.817 244 S CB 0.753 63.911 63.200 -0.070 0.000 1.131 244 S HN 0.376 nan 8.310 nan 0.000 0.467 245 F N 1.314 121.229 119.950 -0.058 0.000 2.811 245 F HA 0.145 4.666 4.527 -0.009 0.000 0.301 245 F C 1.552 177.328 175.800 -0.040 0.000 1.151 245 F CA 0.138 58.108 58.000 -0.051 0.000 1.412 245 F CB -0.195 38.768 39.000 -0.062 0.000 1.113 245 F HN 0.567 nan 8.300 nan 0.000 0.579 246 D N 0.523 120.972 120.400 0.082 0.000 2.149 246 D HA -0.258 4.376 4.640 -0.009 0.000 0.194 246 D C 1.368 177.690 176.300 0.035 0.000 1.001 246 D CA 1.832 55.860 54.000 0.046 0.000 0.849 246 D CB -0.505 40.303 40.800 0.013 0.000 0.939 246 D HN 0.537 nan 8.370 nan 0.000 0.449 247 N N -0.932 117.776 118.700 0.014 0.000 2.235 247 N HA 0.146 4.880 4.740 -0.009 0.000 0.231 247 N C -0.323 175.193 175.510 0.010 0.000 1.177 247 N CA -0.180 52.875 53.050 0.009 0.000 0.874 247 N CB 0.461 38.947 38.487 -0.003 0.000 1.097 247 N HN 0.029 nan 8.380 nan 0.000 0.518 248 I N 1.552 122.138 120.570 0.027 0.000 2.312 248 I HA 0.179 4.344 4.170 -0.009 0.000 0.290 248 I C 0.634 176.811 176.117 0.100 0.000 1.008 248 I CA -0.614 60.709 61.300 0.037 0.000 1.226 248 I CB 1.705 39.674 38.000 -0.051 0.000 1.371 248 I HN 0.238 nan 8.210 nan 0.000 0.468 249 T N -0.221 114.372 114.554 0.065 0.000 3.003 249 T HA 0.142 4.487 4.350 -0.009 0.000 0.261 249 T C 0.523 175.251 174.700 0.048 0.000 1.003 249 T CA -0.264 61.868 62.100 0.054 0.000 0.917 249 T CB 0.422 69.311 68.868 0.035 0.000 1.084 249 T HN 0.404 nan 8.240 nan 0.000 0.522 250 S N 0.774 116.508 115.700 0.056 0.000 2.536 250 S HA 0.587 5.052 4.470 -0.009 0.000 0.287 250 S C -0.385 174.255 174.600 0.068 0.000 1.101 250 S CA -0.595 57.636 58.200 0.052 0.000 0.950 250 S CB 1.645 64.874 63.200 0.048 0.000 1.056 250 S HN 0.235 nan 8.310 nan 0.000 0.481 251 V N 6.752 126.702 119.914 0.060 0.000 2.555 251 V HA 0.130 4.244 4.120 -0.009 0.000 0.299 251 V C -1.508 174.664 176.094 0.131 0.000 1.012 251 V CA -0.314 62.029 62.300 0.072 0.000 1.180 251 V CB -0.596 31.277 31.823 0.083 0.000 0.887 251 V HN 0.715 nan 8.190 nan 0.000 0.476 252 P HA 0.376 nan 4.420 nan 0.000 0.281 252 P C -0.568 176.921 177.300 0.314 0.000 1.281 252 P CA -0.990 62.232 63.100 0.203 0.000 0.811 252 P CB 1.025 32.809 31.700 0.140 0.000 1.154 253 R N -0.671 119.985 120.500 0.260 0.000 2.438 253 R HA 0.417 4.752 4.340 -0.009 0.000 0.287 253 R C 1.203 177.708 176.300 0.342 0.000 1.077 253 R CA 0.094 56.329 56.100 0.224 0.000 1.034 253 R CB 0.101 30.481 30.300 0.134 0.000 0.993 253 R HN 0.652 nan 8.270 nan 0.000 0.459 254 G N 1.466 110.386 108.800 0.200 0.000 3.774 254 G HA2 0.315 4.269 3.960 -0.009 0.000 0.287 254 G HA3 0.315 4.269 3.960 -0.009 0.000 0.287 254 G C 0.805 175.812 174.900 0.178 0.000 1.030 254 G CA 0.203 45.449 45.100 0.243 0.000 0.824 254 G HN 0.927 nan 8.290 nan 0.000 0.518 255 G N 1.559 110.159 108.800 -0.333 0.000 2.629 255 G HA2 -0.374 3.580 3.960 -0.009 0.000 0.313 255 G HA3 -0.374 3.580 3.960 -0.009 0.000 0.313 255 G C 0.705 175.080 174.900 -0.875 0.000 1.217 255 G CA 0.423 44.696 45.100 -1.379 0.000 0.994 255 G HN 0.378 nan 8.290 nan 0.000 0.549 256 N N 2.463 120.518 118.700 -1.074 0.000 2.376 256 N HA 0.499 5.233 4.740 -0.009 0.000 0.249 256 N C 0.813 176.075 175.510 -0.413 0.000 1.140 256 N CA 0.727 53.259 53.050 -0.864 0.000 0.870 256 N CB 0.334 38.153 38.487 -1.114 0.000 1.124 256 N HN 0.900 nan 8.380 nan 0.000 0.505 257 A N -0.443 122.356 122.820 -0.035 0.000 2.386 257 A HA 0.450 4.765 4.320 -0.009 0.000 0.246 257 A C 1.653 179.317 177.584 0.133 0.000 1.089 257 A CA 0.222 52.394 52.037 0.225 0.000 0.790 257 A CB 0.001 19.092 19.000 0.151 0.000 1.042 257 A HN 0.282 nan 8.150 nan 0.000 0.497 258 G N -0.207 108.714 108.800 0.203 0.000 2.479 258 G HA2 0.199 4.153 3.960 -0.009 0.000 0.220 258 G HA3 0.199 4.153 3.960 -0.009 0.000 0.220 258 G C 1.455 176.371 174.900 0.027 0.000 1.115 258 G CA 1.124 46.329 45.100 0.175 0.000 0.757 258 G HN 2.358 nan 8.290 nan 0.000 0.560 259 G N -1.441 107.341 108.800 -0.029 0.000 2.220 259 G HA2 0.039 3.994 3.960 -0.009 0.000 0.269 259 G HA3 0.039 3.994 3.960 -0.009 0.000 0.269 259 G C 0.734 175.643 174.900 0.014 0.000 0.977 259 G CA 1.148 46.222 45.100 -0.043 0.000 0.634 259 G HN 1.539 nan 8.290 nan 0.000 0.539 260 G N -2.039 106.782 108.800 0.035 0.000 3.058 260 G HA2 0.647 4.601 3.960 -0.009 0.000 0.282 260 G HA3 0.647 4.601 3.960 -0.009 0.000 0.282 260 G C 1.027 175.954 174.900 0.046 0.000 1.248 260 G CA 0.675 45.797 45.100 0.038 0.000 0.822 260 G HN 1.124 nan 8.290 nan 0.000 0.579 261 G N -0.947 107.860 108.800 0.012 0.000 2.484 261 G HA2 0.139 4.093 3.960 -0.009 0.000 0.218 261 G HA3 0.139 4.093 3.960 -0.009 0.000 0.218 261 G C 0.503 175.404 174.900 0.003 0.000 1.130 261 G CA 0.586 45.663 45.100 -0.038 0.000 0.784 261 G HN 0.345 nan 8.290 nan 0.000 0.543 262 Q N 1.190 121.035 119.800 0.075 0.000 2.372 262 Q HA 0.305 4.640 4.340 -0.009 0.000 0.259 262 Q C -2.663 173.472 176.000 0.224 0.000 0.993 262 Q CA -2.066 53.822 55.803 0.141 0.000 0.854 262 Q CB 1.911 30.719 28.738 0.116 0.000 1.231 262 Q HN 0.109 nan 8.270 nan 0.000 0.462 263 P HA 0.299 nan 4.420 nan 0.000 0.269 263 P C -0.158 177.418 177.300 0.460 0.000 1.215 263 P CA 0.007 63.326 63.100 0.365 0.000 0.780 263 P CB 0.830 32.751 31.700 0.368 0.000 0.898 264 G N 0.012 109.086 108.800 0.455 0.000 2.645 264 G HA2 0.576 4.530 3.960 -0.009 0.000 0.292 264 G HA3 0.576 4.530 3.960 -0.009 0.000 0.292 264 G C -2.468 172.286 174.900 -0.243 0.000 1.415 264 G CA -0.474 44.796 45.100 0.283 0.000 0.785 264 G HN 0.528 nan 8.290 nan 0.000 0.483 265 W N -0.120 120.469 121.300 -1.185 0.000 3.066 265 W HA 0.536 5.190 4.660 -0.010 0.000 0.330 265 W C -1.634 174.372 176.519 -0.857 0.000 1.253 265 W CA -0.885 55.844 57.345 -1.026 0.000 1.187 265 W CB 2.240 30.892 29.460 -1.346 0.000 1.434 265 W HN 0.574 nan 8.180 nan 0.000 0.572 266 M N 4.020 123.167 119.600 -0.755 0.000 2.077 266 M HA 0.414 4.888 4.480 -0.009 0.000 0.348 266 M C -1.342 174.990 176.300 0.054 0.000 1.252 266 M CA 0.266 55.401 55.300 -0.275 0.000 1.096 266 M CB 0.096 32.521 32.600 -0.292 0.000 1.568 266 M HN 0.180 nan 8.290 nan 0.000 0.456 267 L N 5.166 126.516 121.223 0.211 0.000 2.322 267 L HA 0.512 4.846 4.340 -0.009 0.000 0.281 267 L C 0.001 177.008 176.870 0.229 0.000 1.014 267 L CA -1.042 53.966 54.840 0.280 0.000 0.815 267 L CB 1.573 43.845 42.059 0.354 0.000 1.247 267 L HN 0.602 nan 8.230 nan 0.000 0.421 268 K N 1.416 121.814 120.400 -0.003 0.000 2.382 268 K HA 0.300 4.615 4.320 -0.009 0.000 0.275 268 K C -0.629 175.900 176.600 -0.119 0.000 1.009 268 K CA -0.299 55.726 56.287 -0.437 0.000 0.970 268 K CB 0.763 32.763 32.500 -0.833 0.000 0.934 268 K HN 0.530 nan 8.250 nan 0.000 0.479 269 C N 1.332 120.553 119.300 -0.131 0.000 2.710 269 C HA 0.327 4.781 4.460 -0.009 0.000 0.367 269 C C -0.000 175.076 174.990 0.144 0.000 1.315 269 C CA -1.021 58.031 59.018 0.056 0.000 1.764 269 C CB 1.266 29.003 27.740 -0.005 0.000 2.182 269 C HN 0.798 nan 8.230 nan 0.000 0.491 270 K N 0.355 120.833 120.400 0.131 0.000 2.472 270 K HA 0.354 4.668 4.320 -0.009 0.000 0.280 270 K C 0.998 177.639 176.600 0.068 0.000 1.028 270 K CA 1.476 57.832 56.287 0.115 0.000 1.045 270 K CB -0.296 32.252 32.500 0.079 0.000 0.902 270 K HN 1.145 nan 8.250 nan 0.000 0.478 271 G N 4.689 113.495 108.800 0.009 0.000 2.176 271 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.232 271 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.232 271 G C 0.660 175.505 174.900 -0.091 0.000 0.986 271 G CA 0.321 45.384 45.100 -0.061 0.000 0.643 271 G HN 0.919 nan 8.290 nan 0.000 0.522 272 W N 1.122 122.358 121.300 -0.107 0.000 2.350 272 W HA -0.038 4.626 4.660 0.006 0.000 0.289 272 W C 1.210 177.715 176.519 -0.024 0.000 1.215 272 W CA 1.520 58.773 57.345 -0.153 0.000 1.236 272 W CB -0.657 28.572 29.460 -0.386 0.000 1.130 272 W HN 0.392 nan 8.180 nan 0.000 0.541 273 E N 0.987 120.599 120.200 -0.979 0.000 2.077 273 E HA -0.171 4.173 4.350 -0.009 0.000 0.193 273 E C 2.285 178.698 176.600 -0.311 0.000 0.989 273 E CA 3.174 59.041 56.400 -0.888 0.000 0.800 273 E CB -0.586 28.552 29.700 -0.938 0.000 0.746 273 E HN 0.400 nan 8.360 nan 0.000 0.452 274 T N -2.707 111.722 114.554 -0.208 0.000 3.044 274 T HA 0.093 4.437 4.350 -0.009 0.000 0.260 274 T C 0.091 174.783 174.700 -0.013 0.000 1.019 274 T CA -0.245 61.802 62.100 -0.088 0.000 0.921 274 T CB 0.352 69.168 68.868 -0.087 0.000 1.053 274 T HN -0.120 nan 8.240 nan 0.000 0.533 275 D N 0.928 121.341 120.400 0.021 0.000 2.469 275 D HA 0.618 5.252 4.640 -0.009 0.000 0.251 275 D C 1.030 177.434 176.300 0.173 0.000 1.173 275 D CA -0.534 53.514 54.000 0.081 0.000 0.882 275 D CB 1.539 42.381 40.800 0.069 0.000 1.129 275 D HN 0.089 nan 8.370 nan 0.000 0.549 276 A N 3.434 126.359 122.820 0.174 0.000 2.125 276 A HA -0.108 4.207 4.320 -0.009 0.000 0.219 276 A C 1.019 178.789 177.584 0.309 0.000 1.156 276 A CA 1.071 53.251 52.037 0.238 0.000 0.671 276 A CB 0.106 19.187 19.000 0.134 0.000 0.794 276 A HN 0.499 nan 8.150 nan 0.000 0.459 277 D N -1.035 119.519 120.400 0.257 0.000 2.462 277 D HA 0.127 4.762 4.640 -0.009 0.000 0.221 277 D C 0.090 176.562 176.300 0.288 0.000 1.173 277 D CA 0.156 54.310 54.000 0.257 0.000 0.831 277 D CB 0.264 41.143 40.800 0.132 0.000 1.001 277 D HN 0.176 nan 8.370 nan 0.000 0.499 278 S N 0.762 116.625 115.700 0.272 0.000 4.139 278 S HA 0.208 4.673 4.470 -0.009 0.000 0.215 278 S C -0.956 173.576 174.600 -0.115 0.000 1.390 278 S CA -0.210 58.031 58.200 0.069 0.000 0.885 278 S CB -0.656 62.565 63.200 0.035 0.000 1.560 278 S HN 0.031 nan 8.310 nan 0.000 0.449 279 Y N 0.277 120.591 120.300 0.023 0.000 2.597 279 Y HA 0.541 5.085 4.550 -0.009 0.000 0.340 279 Y C -0.158 175.729 175.900 -0.021 0.000 1.097 279 Y CA -1.170 56.943 58.100 0.022 0.000 1.037 279 Y CB 1.706 40.183 38.460 0.027 0.000 1.305 279 Y HN 0.227 nan 8.280 nan 0.000 0.463 280 V N -1.241 118.772 119.914 0.166 0.000 2.960 280 V HA 0.611 4.725 4.120 -0.009 0.000 0.315 280 V C -1.795 174.418 176.094 0.199 0.000 1.087 280 V CA -1.151 61.218 62.300 0.115 0.000 0.982 280 V CB 2.132 33.957 31.823 0.004 0.000 1.039 280 V HN 0.721 nan 8.190 nan 0.000 0.437 281 Y N 2.881 123.235 120.300 0.091 0.000 2.320 281 Y HA 0.693 5.237 4.550 -0.010 0.000 0.334 281 Y C -0.960 175.059 175.900 0.199 0.000 1.055 281 Y CA -0.874 57.290 58.100 0.106 0.000 1.143 281 Y CB 1.642 40.113 38.460 0.018 0.000 1.193 281 Y HN 0.770 nan 8.280 nan 0.000 0.477 282 F N 4.643 124.474 119.950 -0.198 0.000 2.477 282 F HA 0.447 4.968 4.527 -0.009 0.000 0.335 282 F C -0.656 175.227 175.800 0.139 0.000 1.130 282 F CA -0.487 57.565 58.000 0.087 0.000 0.948 282 F CB 1.317 40.464 39.000 0.245 0.000 1.154 282 F HN 0.358 nan 8.300 nan 0.000 0.439 283 T N 7.501 122.036 114.554 -0.032 0.000 2.756 283 T HA 0.438 4.782 4.350 -0.009 0.000 0.290 283 T C 0.332 175.107 174.700 0.125 0.000 0.985 283 T CA -0.363 61.846 62.100 0.183 0.000 0.955 283 T CB 0.551 69.525 68.868 0.177 0.000 0.930 283 T HN 0.388 nan 8.240 nan 0.000 0.451 284 I N 3.536 124.320 120.570 0.357 0.000 2.227 284 I HA 0.265 4.430 4.170 -0.009 0.000 0.297 284 I C 1.055 177.322 176.117 0.250 0.000 1.173 284 I CA -0.543 60.951 61.300 0.322 0.000 1.356 284 I CB -0.209 37.957 38.000 0.276 0.000 1.485 284 I HN 0.616 nan 8.210 nan 0.000 0.604 285 A N 3.932 126.864 122.820 0.185 0.000 2.477 285 A HA 0.470 4.784 4.320 -0.009 0.000 0.246 285 A C 1.458 179.154 177.584 0.188 0.000 1.078 285 A CA 0.292 52.422 52.037 0.154 0.000 0.770 285 A CB 0.695 19.754 19.000 0.099 0.000 1.011 285 A HN 0.801 nan 8.150 nan 0.000 0.494 286 A N 2.644 125.554 122.820 0.149 0.000 1.902 286 A HA -0.191 4.124 4.320 -0.009 0.000 0.217 286 A C 1.919 179.596 177.584 0.154 0.000 1.181 286 A CA 1.781 53.898 52.037 0.133 0.000 0.623 286 A CB -0.666 18.383 19.000 0.082 0.000 0.818 286 A HN 1.012 nan 8.150 nan 0.000 0.443 287 N N -0.762 118.009 118.700 0.119 0.000 2.381 287 N HA -0.096 4.638 4.740 -0.009 0.000 0.182 287 N C 1.113 176.704 175.510 0.136 0.000 1.025 287 N CA 1.224 54.341 53.050 0.111 0.000 0.888 287 N CB -0.297 38.234 38.487 0.073 0.000 0.965 287 N HN 0.380 nan 8.380 nan 0.000 0.438 288 M N -0.647 119.044 119.600 0.152 0.000 2.494 288 M HA 0.073 4.548 4.480 -0.009 0.000 0.232 288 M C 1.299 177.701 176.300 0.170 0.000 1.137 288 M CA -0.245 55.133 55.300 0.130 0.000 1.012 288 M CB -0.694 31.957 32.600 0.086 0.000 1.567 288 M HN 0.315 nan 8.290 nan 0.000 0.486 289 W N 3.022 124.349 121.300 0.045 0.000 2.358 289 W HA -0.108 4.547 4.660 -0.009 0.000 0.303 289 W C -1.181 175.366 176.519 0.048 0.000 1.208 289 W CA 1.699 59.076 57.345 0.053 0.000 1.274 289 W CB -1.163 28.332 29.460 0.058 0.000 1.138 289 W HN 0.164 nan 8.180 nan 0.000 0.515 290 P HA -0.202 nan 4.420 nan 0.000 0.216 290 P C 1.283 178.493 177.300 -0.150 0.000 1.150 290 P CA 2.188 65.242 63.100 -0.077 0.000 0.837 290 P CB -0.194 31.535 31.700 0.048 0.000 0.786 291 Q N -0.808 118.938 119.800 -0.090 0.000 2.124 291 Q HA -0.081 4.253 4.340 -0.009 0.000 0.202 291 Q C 2.138 177.928 176.000 -0.349 0.000 0.977 291 Q CA 1.232 56.962 55.803 -0.122 0.000 0.850 291 Q CB -0.879 27.871 28.738 0.021 0.000 0.901 291 Q HN 0.274 nan 8.270 nan 0.000 0.429 292 I N -0.656 119.732 120.570 -0.303 0.000 2.315 292 I HA -0.297 3.867 4.170 -0.009 0.000 0.248 292 I C 1.838 177.667 176.117 -0.481 0.000 1.117 292 I CA 0.588 61.685 61.300 -0.339 0.000 1.404 292 I CB -0.239 37.620 38.000 -0.235 0.000 1.071 292 I HN 0.277 nan 8.210 nan 0.000 0.419 293 C N 0.729 119.672 119.300 -0.594 0.000 2.422 293 C HA -0.159 4.295 4.460 -0.009 0.000 0.279 293 C C 2.364 177.163 174.990 -0.319 0.000 1.305 293 C CA 0.726 59.465 59.018 -0.466 0.000 1.757 293 C CB -1.056 26.416 27.740 -0.446 0.000 1.962 293 C HN 0.524 nan 8.230 nan 0.000 0.499 294 D N 0.057 120.253 120.400 -0.340 0.000 2.123 294 D HA -0.109 4.525 4.640 -0.009 0.000 0.200 294 D C 2.084 178.191 176.300 -0.322 0.000 0.976 294 D CA 0.895 54.736 54.000 -0.265 0.000 0.831 294 D CB -0.477 40.211 40.800 -0.187 0.000 0.974 294 D HN 0.450 nan 8.370 nan 0.000 0.469 295 M N 0.190 119.396 119.600 -0.657 0.000 2.123 295 M HA -0.117 4.358 4.480 -0.009 0.000 0.263 295 M C 1.698 177.842 176.300 -0.261 0.000 1.069 295 M CA 1.022 55.997 55.300 -0.540 0.000 1.133 295 M CB 0.104 32.209 32.600 -0.825 0.000 1.356 295 M HN -0.094 nan 8.290 nan 0.000 0.415 296 I N 0.457 120.868 120.570 -0.265 0.000 2.361 296 I HA -0.241 3.924 4.170 -0.009 0.000 0.251 296 I C 0.564 176.674 176.117 -0.012 0.000 1.133 296 I CA 1.241 62.475 61.300 -0.111 0.000 1.413 296 I CB -1.268 36.718 38.000 -0.025 0.000 1.073 296 I HN 0.445 nan 8.210 nan 0.000 0.424 297 D N 1.912 122.273 120.400 -0.065 0.000 2.737 297 D HA -0.189 4.445 4.640 -0.009 0.000 0.243 297 D C 0.040 176.261 176.300 -0.132 0.000 1.109 297 D CA 0.566 54.537 54.000 -0.048 0.000 0.702 297 D CB -0.895 39.931 40.800 0.044 0.000 1.068 297 D HN 0.382 nan 8.370 nan 0.000 0.432 298 K N 0.354 120.604 120.400 -0.252 0.000 2.756 298 K HA 0.256 4.571 4.320 -0.009 0.000 0.218 298 K C -2.094 174.232 176.600 -0.455 0.000 1.057 298 K CA -1.352 54.643 56.287 -0.486 0.000 1.056 298 K CB 1.773 33.703 32.500 -0.951 0.000 1.235 298 K HN -0.102 nan 8.250 nan 0.000 0.547 299 P HA -0.045 nan 4.420 nan 0.000 0.242 299 P C 0.260 177.438 177.300 -0.204 0.000 1.197 299 P CA 0.584 63.562 63.100 -0.203 0.000 0.765 299 P CB 0.427 32.048 31.700 -0.132 0.000 0.936 300 E N -0.888 119.095 120.200 -0.363 0.000 2.085 300 E HA -0.168 4.176 4.350 -0.009 0.000 0.194 300 E C 1.346 177.843 176.600 -0.171 0.000 0.994 300 E CA 1.174 57.377 56.400 -0.328 0.000 0.801 300 E CB -0.684 28.706 29.700 -0.517 0.000 0.743 300 E HN 0.353 nan 8.360 nan 0.000 0.453 301 W N 1.216 122.406 121.300 -0.183 0.000 2.678 301 W HA 0.109 4.763 4.660 -0.010 0.000 0.256 301 W C 1.449 178.097 176.519 0.214 0.000 1.280 301 W CA 0.248 57.529 57.345 -0.107 0.000 1.345 301 W CB -0.414 28.973 29.460 -0.121 0.000 1.118 301 W HN 0.128 nan 8.180 nan 0.000 0.629 302 K N 0.269 120.841 120.400 0.287 0.000 2.026 302 K HA -0.149 4.165 4.320 -0.009 0.000 0.208 302 K C 1.172 177.917 176.600 0.241 0.000 1.048 302 K CA 1.658 58.104 56.287 0.265 0.000 0.929 302 K CB -0.180 32.372 32.500 0.087 0.000 0.713 302 K HN -0.019 nan 8.250 nan 0.000 0.439 303 D N 0.464 120.958 120.400 0.156 0.000 2.367 303 D HA -0.041 4.594 4.640 -0.009 0.000 0.207 303 D C 0.123 176.502 176.300 0.132 0.000 1.034 303 D CA 0.309 54.381 54.000 0.119 0.000 0.861 303 D CB 0.047 40.888 40.800 0.068 0.000 0.943 303 D HN 0.132 nan 8.370 nan 0.000 0.515 304 D N 1.871 122.381 120.400 0.182 0.000 2.417 304 D HA -0.003 4.632 4.640 -0.009 0.000 0.250 304 D C -1.332 175.085 176.300 0.195 0.000 1.166 304 D CA -1.473 52.651 54.000 0.208 0.000 0.881 304 D CB 2.283 43.269 40.800 0.309 0.000 1.164 304 D HN -0.025 nan 8.370 nan 0.000 0.467 305 P HA -0.081 nan 4.420 nan 0.000 0.217 305 P C 0.849 178.149 177.300 -0.000 0.000 1.151 305 P CA 0.663 63.794 63.100 0.052 0.000 0.828 305 P CB 0.103 31.820 31.700 0.029 0.000 0.788 306 A N -2.444 120.381 122.820 0.008 0.000 2.248 306 A HA -0.069 4.246 4.320 -0.009 0.000 0.210 306 A C 1.423 178.776 177.584 -0.385 0.000 1.174 306 A CA 0.881 52.822 52.037 -0.161 0.000 0.750 306 A CB -1.184 17.716 19.000 -0.167 0.000 0.780 306 A HN 0.194 nan 8.150 nan 0.000 0.478 307 Y N -1.160 118.990 120.300 -0.250 0.000 2.731 307 Y HA 0.049 4.593 4.550 -0.009 0.000 0.269 307 Y C 1.462 176.906 175.900 -0.759 0.000 1.156 307 Y CA 0.219 58.074 58.100 -0.409 0.000 1.191 307 Y CB 0.264 38.657 38.460 -0.111 0.000 1.382 307 Y HN 0.444 nan 8.280 nan 0.000 0.477 308 N N 0.377 118.899 118.700 -0.297 0.000 2.375 308 N HA 0.078 4.812 4.740 -0.009 0.000 0.220 308 N C -0.754 174.547 175.510 -0.348 0.000 1.170 308 N CA 0.420 53.179 53.050 -0.485 0.000 0.833 308 N CB -0.200 38.324 38.487 0.063 0.000 1.069 308 N HN 0.009 nan 8.380 nan 0.000 0.479 309 T N -0.622 113.710 114.554 -0.371 0.000 2.916 309 T HA 0.213 4.558 4.350 -0.009 0.000 0.305 309 T C 0.138 174.705 174.700 -0.221 0.000 1.119 309 T CA -0.754 61.223 62.100 -0.205 0.000 1.008 309 T CB 1.179 69.979 68.868 -0.114 0.000 1.129 309 T HN 0.006 nan 8.240 nan 0.000 0.480 310 F N 1.844 121.659 119.950 -0.225 0.000 2.154 310 F HA -0.141 4.380 4.527 -0.009 0.000 0.301 310 F C 1.959 177.641 175.800 -0.197 0.000 1.087 310 F CA 1.859 59.741 58.000 -0.196 0.000 1.274 310 F CB 0.089 39.019 39.000 -0.118 0.000 1.009 310 F HN 0.610 nan 8.300 nan 0.000 0.485 311 E N -0.029 120.126 120.200 -0.074 0.000 2.152 311 E HA -0.016 4.329 4.350 -0.009 0.000 0.192 311 E C 2.459 178.895 176.600 -0.274 0.000 0.983 311 E CA 1.055 57.362 56.400 -0.154 0.000 0.818 311 E CB -0.933 28.741 29.700 -0.043 0.000 0.758 311 E HN 0.480 nan 8.360 nan 0.000 0.467 312 G N 0.425 109.048 108.800 -0.295 0.000 2.422 312 G HA2 -0.250 3.704 3.960 -0.009 0.000 0.218 312 G HA3 -0.250 3.704 3.960 -0.009 0.000 0.218 312 G C 1.489 176.065 174.900 -0.540 0.000 1.140 312 G CA 0.380 45.256 45.100 -0.373 0.000 0.775 312 G HN 0.123 nan 8.290 nan 0.000 0.545 313 R N -0.516 119.632 120.500 -0.586 0.000 2.210 313 R HA 0.182 4.517 4.340 -0.009 0.000 0.203 313 R C 2.350 178.308 176.300 -0.570 0.000 1.010 313 R CA 0.215 55.928 56.100 -0.645 0.000 1.008 313 R CB -0.272 29.636 30.300 -0.652 0.000 0.923 313 R HN 0.241 nan 8.270 nan 0.000 0.469 314 V N 3.066 122.630 119.914 -0.584 0.000 2.568 314 V HA -0.257 3.857 4.120 -0.009 0.000 0.253 314 V C 1.417 177.294 176.094 -0.362 0.000 1.072 314 V CA 2.580 64.564 62.300 -0.525 0.000 1.084 314 V CB -0.339 31.168 31.823 -0.527 0.000 0.676 314 V HN 0.449 nan 8.190 nan 0.000 0.469 315 D N 0.082 120.278 120.400 -0.339 0.000 2.289 315 D HA -0.122 4.512 4.640 -0.009 0.000 0.207 315 D C 1.339 177.475 176.300 -0.273 0.000 0.966 315 D CA 0.915 54.756 54.000 -0.265 0.000 0.868 315 D CB -0.187 40.473 40.800 -0.234 0.000 0.943 315 D HN 0.640 nan 8.370 nan 0.000 0.514 316 K N -0.300 119.890 120.400 -0.350 0.000 3.209 316 K HA 0.210 4.524 4.320 -0.009 0.000 0.202 316 K C 0.392 176.763 176.600 -0.381 0.000 1.109 316 K CA -0.458 55.629 56.287 -0.334 0.000 0.968 316 K CB 0.357 32.650 32.500 -0.346 0.000 0.732 316 K HN 0.001 nan 8.250 nan 0.000 0.450 317 L N 0.781 121.771 121.223 -0.389 0.000 2.072 317 L HA 0.076 4.411 4.340 -0.009 0.000 0.205 317 L C 1.749 178.423 176.870 -0.328 0.000 1.079 317 L CA 1.663 56.266 54.840 -0.395 0.000 0.752 317 L CB -0.165 41.699 42.059 -0.324 0.000 0.906 317 L HN 0.356 nan 8.230 nan 0.000 0.436 318 M N -0.920 118.455 119.600 -0.375 0.000 2.476 318 M HA -0.075 4.399 4.480 -0.009 0.000 0.262 318 M C 1.563 177.743 176.300 -0.200 0.000 1.079 318 M CA 0.793 55.846 55.300 -0.413 0.000 1.104 318 M CB -1.191 30.735 32.600 -1.124 0.000 1.409 318 M HN 0.247 nan 8.290 nan 0.000 0.467 319 D N 0.371 120.662 120.400 -0.182 0.000 2.123 319 D HA -0.061 4.573 4.640 -0.009 0.000 0.200 319 D C 2.026 178.288 176.300 -0.062 0.000 0.976 319 D CA 1.035 54.983 54.000 -0.088 0.000 0.831 319 D CB 0.151 40.889 40.800 -0.105 0.000 0.974 319 D HN 0.362 nan 8.370 nan 0.000 0.469 320 I N -0.316 120.150 120.570 -0.173 0.000 2.761 320 I HA -0.121 4.043 4.170 -0.009 0.000 0.261 320 I C 1.769 177.807 176.117 -0.131 0.000 1.198 320 I CA 0.366 61.567 61.300 -0.164 0.000 1.482 320 I CB 0.045 37.846 38.000 -0.332 0.000 1.100 320 I HN -0.157 nan 8.210 nan 0.000 0.445 321 F N 0.145 120.028 119.950 -0.112 0.000 2.186 321 F HA -0.205 4.316 4.527 -0.009 0.000 0.299 321 F C 2.642 178.382 175.800 -0.100 0.000 1.090 321 F CA 1.211 59.138 58.000 -0.121 0.000 1.307 321 F CB -0.146 38.737 39.000 -0.195 0.000 1.019 321 F HN -0.002 nan 8.300 nan 0.000 0.489 322 S N -0.098 115.669 115.700 0.113 0.000 2.383 322 S HA -0.191 4.274 4.470 -0.009 0.000 0.227 322 S C 1.715 176.349 174.600 0.057 0.000 1.026 322 S CA 1.021 59.268 58.200 0.080 0.000 0.981 322 S CB -0.522 62.733 63.200 0.091 0.000 0.818 322 S HN 0.382 nan 8.310 nan 0.000 0.472 323 F N 1.825 121.740 119.950 -0.058 0.000 2.163 323 F HA 0.133 4.656 4.527 -0.007 0.000 0.297 323 F C 1.874 177.570 175.800 -0.175 0.000 1.094 323 F CA 0.684 58.646 58.000 -0.063 0.000 1.290 323 F CB -0.289 38.721 39.000 0.017 0.000 1.017 323 F HN 0.123 nan 8.300 nan 0.000 0.483 324 I N 0.119 120.541 120.570 -0.246 0.000 2.361 324 I HA -0.274 3.891 4.170 -0.009 0.000 0.251 324 I C 2.323 177.843 176.117 -0.995 0.000 1.133 324 I CA 1.692 62.612 61.300 -0.633 0.000 1.413 324 I CB -0.377 37.257 38.000 -0.610 0.000 1.073 324 I HN 0.305 nan 8.210 nan 0.000 0.424 325 E N 0.064 119.936 120.200 -0.546 0.000 2.150 325 E HA -0.247 4.098 4.350 -0.009 0.000 0.193 325 E C 2.008 178.393 176.600 -0.358 0.000 0.985 325 E CA 1.756 57.919 56.400 -0.396 0.000 0.814 325 E CB -0.023 29.622 29.700 -0.091 0.000 0.752 325 E HN 0.680 nan 8.360 nan 0.000 0.466 326 T N -1.386 112.945 114.554 -0.371 0.000 2.867 326 T HA -0.073 4.271 4.350 -0.009 0.000 0.268 326 T C 1.745 176.284 174.700 -0.269 0.000 1.057 326 T CA 0.907 62.846 62.100 -0.269 0.000 1.136 326 T CB -0.094 68.606 68.868 -0.279 0.000 0.874 326 T HN -0.064 nan 8.240 nan 0.000 0.466 327 K N 0.582 120.712 120.400 -0.449 0.000 2.209 327 K HA 0.118 4.432 4.320 -0.009 0.000 0.204 327 K C 1.219 177.936 176.600 0.195 0.000 1.048 327 K CA 0.905 57.088 56.287 -0.173 0.000 0.940 327 K CB -0.453 31.906 32.500 -0.235 0.000 0.729 327 K HN 0.467 nan 8.250 nan 0.000 0.451 328 F N -0.757 119.248 119.950 0.090 0.000 2.765 328 F HA 0.325 4.846 4.527 -0.010 0.000 0.302 328 F C 1.754 177.600 175.800 0.077 0.000 1.111 328 F CA -0.540 57.534 58.000 0.123 0.000 1.359 328 F CB -0.980 38.071 39.000 0.084 0.000 1.097 328 F HN -0.099 nan 8.300 nan 0.000 0.577 329 A N 0.523 123.458 122.820 0.191 0.000 2.070 329 A HA -0.164 4.150 4.320 -0.009 0.000 0.220 329 A C 1.660 179.325 177.584 0.136 0.000 1.159 329 A CA 1.939 54.069 52.037 0.154 0.000 0.656 329 A CB -0.649 18.412 19.000 0.102 0.000 0.800 329 A HN 0.401 nan 8.150 nan 0.000 0.453 330 D N -1.390 119.079 120.400 0.116 0.000 2.431 330 D HA 0.153 4.787 4.640 -0.009 0.000 0.213 330 D C -0.006 176.336 176.300 0.069 0.000 1.130 330 D CA 0.015 54.059 54.000 0.074 0.000 0.834 330 D CB 0.078 40.902 40.800 0.039 0.000 0.985 330 D HN 0.317 nan 8.370 nan 0.000 0.504 331 K N 1.064 121.529 120.400 0.109 0.000 2.371 331 K HA 0.308 4.623 4.320 -0.009 0.000 0.251 331 K C -0.709 175.945 176.600 0.089 0.000 0.934 331 K CA -0.890 55.452 56.287 0.092 0.000 0.798 331 K CB 1.983 34.552 32.500 0.115 0.000 1.204 331 K HN -0.054 nan 8.250 nan 0.000 0.427 332 D N 0.949 121.393 120.400 0.074 0.000 2.384 332 D HA -0.037 4.597 4.640 -0.009 0.000 0.244 332 D C 0.881 177.182 176.300 0.001 0.000 1.251 332 D CA -0.387 53.648 54.000 0.059 0.000 0.961 332 D CB 0.723 41.590 40.800 0.112 0.000 1.116 332 D HN 0.550 nan 8.370 nan 0.000 0.484 333 K N -0.402 119.927 120.400 -0.119 0.000 2.209 333 K HA -0.150 4.164 4.320 -0.009 0.000 0.204 333 K C 1.488 177.906 176.600 -0.302 0.000 1.048 333 K CA 1.055 57.181 56.287 -0.269 0.000 0.940 333 K CB -0.478 31.787 32.500 -0.393 0.000 0.729 333 K HN 0.359 nan 8.250 nan 0.000 0.451 334 F N 2.255 122.225 119.950 0.032 0.000 2.234 334 F HA 0.077 4.597 4.527 -0.012 0.000 0.296 334 F C 2.220 178.046 175.800 0.043 0.000 1.089 334 F CA 0.797 58.818 58.000 0.035 0.000 1.343 334 F CB -0.255 38.763 39.000 0.032 0.000 1.040 334 F HN 0.038 nan 8.300 nan 0.000 0.498 335 E N 0.234 120.555 120.200 0.201 0.000 2.077 335 E HA -0.146 4.198 4.350 -0.009 0.000 0.193 335 E C 2.361 179.057 176.600 0.160 0.000 0.989 335 E CA 1.412 57.897 56.400 0.141 0.000 0.800 335 E CB -0.316 29.440 29.700 0.093 0.000 0.746 335 E HN 0.166 nan 8.360 nan 0.000 0.452 336 V N 1.060 121.029 119.914 0.092 0.000 2.427 336 V HA -0.233 3.882 4.120 -0.009 0.000 0.248 336 V C 2.256 178.381 176.094 0.052 0.000 1.051 336 V CA 2.051 64.368 62.300 0.029 0.000 1.048 336 V CB -0.618 30.959 31.823 -0.410 0.000 0.666 336 V HN 0.327 nan 8.190 nan 0.000 0.456 337 T N -0.737 113.840 114.554 0.038 0.000 2.777 337 T HA -0.200 4.144 4.350 -0.009 0.000 0.266 337 T C 1.883 176.670 174.700 0.146 0.000 1.040 337 T CA 1.615 63.759 62.100 0.074 0.000 1.141 337 T CB -0.156 68.752 68.868 0.067 0.000 0.868 337 T HN 0.585 nan 8.240 nan 0.000 0.444 338 E N -0.496 119.811 120.200 0.179 0.000 2.106 338 E HA -0.155 4.190 4.350 -0.009 0.000 0.192 338 E C 1.946 178.697 176.600 0.252 0.000 0.984 338 E CA 0.752 57.258 56.400 0.176 0.000 0.806 338 E CB -0.111 29.677 29.700 0.147 0.000 0.750 338 E HN 0.546 nan 8.360 nan 0.000 0.458 339 W N 1.096 122.447 121.300 0.085 0.000 2.350 339 W HA -0.099 4.556 4.660 -0.009 0.000 0.289 339 W C 1.901 178.568 176.519 0.245 0.000 1.215 339 W CA 1.914 59.345 57.345 0.144 0.000 1.236 339 W CB -0.512 29.042 29.460 0.158 0.000 1.130 339 W HN 0.128 nan 8.180 nan 0.000 0.541 340 A N -0.534 122.458 122.820 0.286 0.000 2.147 340 A HA 0.342 4.656 4.320 -0.009 0.000 0.211 340 A C 2.024 179.719 177.584 0.186 0.000 1.160 340 A CA 1.075 53.245 52.037 0.221 0.000 0.781 340 A CB -0.930 18.158 19.000 0.148 0.000 0.842 340 A HN 0.176 nan 8.150 nan 0.000 0.475 341 A N 0.741 123.644 122.820 0.139 0.000 1.969 341 A HA -0.171 4.144 4.320 -0.009 0.000 0.218 341 A C 2.136 179.743 177.584 0.038 0.000 1.169 341 A CA 1.449 53.534 52.037 0.081 0.000 0.635 341 A CB -0.547 18.497 19.000 0.073 0.000 0.810 341 A HN 0.738 nan 8.150 nan 0.000 0.445 342 Q N -1.843 117.949 119.800 -0.013 0.000 2.364 342 Q HA -0.148 4.186 4.340 -0.009 0.000 0.207 342 Q C 0.841 176.669 176.000 -0.286 0.000 0.970 342 Q CA 1.468 57.168 55.803 -0.172 0.000 0.888 342 Q CB -0.444 28.136 28.738 -0.264 0.000 0.951 342 Q HN 0.733 nan 8.270 nan 0.000 0.469 343 Y N 0.222 120.549 120.300 0.046 0.000 2.458 343 Y HA 0.364 4.908 4.550 -0.010 0.000 0.256 343 Y C 1.464 177.371 175.900 0.012 0.000 1.159 343 Y CA 0.050 58.165 58.100 0.024 0.000 1.261 343 Y CB 0.689 39.153 38.460 0.006 0.000 1.119 343 Y HN 0.274 nan 8.280 nan 0.000 0.524 344 G N 1.305 110.174 108.800 0.115 0.000 2.225 344 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.267 344 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.267 344 G C 0.118 175.051 174.900 0.055 0.000 1.024 344 G CA 0.160 45.302 45.100 0.070 0.000 0.784 344 G HN 0.376 nan 8.290 nan 0.000 0.507 345 I N 1.883 122.489 120.570 0.060 0.000 2.496 345 I HA 0.208 4.373 4.170 -0.009 0.000 0.285 345 I C -1.326 174.734 176.117 -0.094 0.000 1.080 345 I CA -2.079 59.201 61.300 -0.034 0.000 1.404 345 I CB 1.043 39.002 38.000 -0.069 0.000 1.403 345 I HN -0.075 nan 8.210 nan 0.000 0.539 346 P HA 0.023 nan 4.420 nan 0.000 0.266 346 P C -0.777 176.416 177.300 -0.180 0.000 1.419 346 P CA -0.023 63.017 63.100 -0.100 0.000 1.112 346 P CB 0.052 31.722 31.700 -0.050 0.000 1.438 347 C N 3.329 122.566 119.300 -0.106 0.000 2.686 347 C HA 0.873 5.327 4.460 -0.009 0.000 0.318 347 C C -0.194 174.813 174.990 0.028 0.000 1.160 347 C CA -0.008 58.980 59.018 -0.050 0.000 1.396 347 C CB 1.378 29.084 27.740 -0.057 0.000 1.924 347 C HN 0.647 nan 8.230 nan 0.000 0.471 348 G N 5.289 114.129 108.800 0.066 0.000 2.704 348 G HA2 0.779 4.733 3.960 -0.009 0.000 0.293 348 G HA3 0.779 4.733 3.960 -0.009 0.000 0.293 348 G C -3.422 171.497 174.900 0.032 0.000 1.421 348 G CA -0.789 44.339 45.100 0.047 0.000 0.870 348 G HN 0.615 nan 8.290 nan 0.000 0.492 349 P HA 0.354 nan 4.420 nan 0.000 0.281 349 P C -0.107 177.172 177.300 -0.036 0.000 1.249 349 P CA -0.412 62.623 63.100 -0.109 0.000 0.810 349 P CB 1.897 33.387 31.700 -0.349 0.000 1.008 350 V N 4.057 123.966 119.914 -0.009 0.000 2.415 350 V HA 0.050 4.164 4.120 -0.009 0.000 0.267 350 V C 0.943 177.040 176.094 0.006 0.000 1.042 350 V CA 0.267 62.579 62.300 0.020 0.000 1.000 350 V CB -0.407 31.456 31.823 0.067 0.000 1.015 350 V HN 0.467 nan 8.190 nan 0.000 0.478 351 M N 4.727 124.341 119.600 0.022 0.000 2.146 351 M HA 0.272 4.747 4.480 -0.009 0.000 0.357 351 M C 0.586 176.918 176.300 0.053 0.000 1.261 351 M CA 0.199 55.534 55.300 0.059 0.000 1.106 351 M CB 1.181 33.823 32.600 0.071 0.000 1.612 351 M HN 0.753 nan 8.290 nan 0.000 0.470 352 S N 3.183 118.929 115.700 0.076 0.000 2.603 352 S HA 0.287 4.751 4.470 -0.009 0.000 0.268 352 S C 1.227 175.855 174.600 0.046 0.000 1.317 352 S CA -0.686 57.552 58.200 0.064 0.000 1.012 352 S CB 1.003 64.254 63.200 0.085 0.000 0.926 352 S HN 0.638 nan 8.310 nan 0.000 0.539 353 M N 1.200 120.816 119.600 0.028 0.000 2.213 353 M HA -0.043 4.431 4.480 -0.009 0.000 0.263 353 M C 2.062 178.366 176.300 0.006 0.000 1.062 353 M CA 1.639 56.941 55.300 0.004 0.000 1.105 353 M CB -1.663 30.934 32.600 -0.006 0.000 1.385 353 M HN 0.955 nan 8.290 nan 0.000 0.417 354 K N 0.742 121.174 120.400 0.052 0.000 2.009 354 K HA -0.197 4.117 4.320 -0.009 0.000 0.210 354 K C 1.797 178.477 176.600 0.134 0.000 1.049 354 K CA 1.799 58.153 56.287 0.111 0.000 0.929 354 K CB 0.007 32.579 32.500 0.119 0.000 0.714 354 K HN 0.365 nan 8.250 nan 0.000 0.440 355 E N 0.492 120.759 120.200 0.111 0.000 2.051 355 E HA -0.178 4.166 4.350 -0.009 0.000 0.192 355 E C 2.133 178.769 176.600 0.061 0.000 0.991 355 E CA 1.416 57.885 56.400 0.116 0.000 0.799 355 E CB -0.077 29.718 29.700 0.159 0.000 0.748 355 E HN 0.295 nan 8.360 nan 0.000 0.449 356 L N 0.480 121.716 121.223 0.021 0.000 2.093 356 L HA -0.149 4.185 4.340 -0.009 0.000 0.208 356 L C 2.548 179.358 176.870 -0.100 0.000 1.085 356 L CA 0.906 55.733 54.840 -0.023 0.000 0.755 356 L CB -0.429 41.615 42.059 -0.025 0.000 0.904 356 L HN 0.146 nan 8.230 nan 0.000 0.435 357 A N -1.057 121.643 122.820 -0.200 0.000 2.019 357 A HA -0.182 4.132 4.320 -0.009 0.000 0.219 357 A C 1.639 178.863 177.584 -0.600 0.000 1.164 357 A CA 1.374 53.147 52.037 -0.439 0.000 0.644 357 A CB -0.480 18.151 19.000 -0.616 0.000 0.805 357 A HN 0.510 nan 8.150 nan 0.000 0.449 358 H N -1.359 117.711 119.070 0.001 0.000 2.785 358 H HA 0.155 4.705 4.556 -0.009 0.000 0.268 358 H C -0.786 174.535 175.328 -0.012 0.000 1.153 358 H CA -0.541 55.504 56.048 -0.006 0.000 1.111 358 H CB -0.175 29.586 29.762 -0.002 0.000 1.633 358 H HN 0.542 nan 8.280 nan 0.000 0.576 359 D N 2.465 122.886 120.400 0.036 0.000 2.417 359 D HA 0.037 4.671 4.640 -0.009 0.000 0.250 359 D C -1.391 174.910 176.300 0.003 0.000 1.166 359 D CA -1.502 52.508 54.000 0.017 0.000 0.881 359 D CB 1.820 42.623 40.800 0.005 0.000 1.164 359 D HN -0.007 nan 8.370 nan 0.000 0.467 360 P HA -0.138 nan 4.420 nan 0.000 0.215 360 P C 1.178 178.466 177.300 -0.020 0.000 1.153 360 P CA 0.908 64.001 63.100 -0.012 0.000 0.853 360 P CB 0.199 31.887 31.700 -0.020 0.000 0.788 361 S N -0.568 115.119 115.700 -0.021 0.000 2.356 361 S HA -0.110 4.355 4.470 -0.009 0.000 0.223 361 S C 1.873 176.456 174.600 -0.029 0.000 1.032 361 S CA 1.112 59.297 58.200 -0.023 0.000 1.005 361 S CB -1.171 62.018 63.200 -0.019 0.000 0.867 361 S HN 0.105 nan 8.310 nan 0.000 0.449 362 L N 1.135 122.340 121.223 -0.030 0.000 2.131 362 L HA -0.165 4.170 4.340 -0.009 0.000 0.210 362 L C 2.663 179.504 176.870 -0.049 0.000 1.092 362 L CA 1.166 55.981 54.840 -0.041 0.000 0.759 362 L CB -0.441 41.592 42.059 -0.044 0.000 0.903 362 L HN 0.374 nan 8.230 nan 0.000 0.435 363 Q N -0.590 119.185 119.800 -0.042 0.000 2.137 363 Q HA -0.171 4.164 4.340 -0.009 0.000 0.198 363 Q C 2.208 178.182 176.000 -0.044 0.000 0.960 363 Q CA 0.851 56.627 55.803 -0.045 0.000 0.847 363 Q CB 0.040 28.759 28.738 -0.032 0.000 0.915 363 Q HN 0.309 nan 8.270 nan 0.000 0.448 364 K N 0.695 121.073 120.400 -0.038 0.000 2.057 364 K HA -0.122 4.193 4.320 -0.009 0.000 0.207 364 K C 1.803 178.378 176.600 -0.043 0.000 1.049 364 K CA 1.597 57.862 56.287 -0.036 0.000 0.931 364 K CB 0.078 32.560 32.500 -0.031 0.000 0.714 364 K HN 0.236 nan 8.250 nan 0.000 0.440 365 V N -3.024 116.862 119.914 -0.047 0.000 3.633 365 V HA 0.285 4.400 4.120 -0.009 0.000 0.283 365 V C 0.803 176.858 176.094 -0.065 0.000 1.305 365 V CA 0.572 62.840 62.300 -0.054 0.000 1.153 365 V CB -0.253 31.539 31.823 -0.053 0.000 0.950 365 V HN 0.389 nan 8.190 nan 0.000 0.432 366 G N 0.233 108.991 108.800 -0.069 0.000 2.160 366 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.251 366 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.251 366 G C 0.493 175.337 174.900 -0.093 0.000 1.008 366 G CA 0.785 45.834 45.100 -0.084 0.000 0.724 366 G HN 0.549 nan 8.290 nan 0.000 0.514 367 T N -0.952 113.551 114.554 -0.084 0.000 3.010 367 T HA 0.279 4.623 4.350 -0.009 0.000 0.252 367 T C 1.113 175.763 174.700 -0.084 0.000 1.047 367 T CA 1.046 63.093 62.100 -0.088 0.000 1.140 367 T CB 0.501 69.318 68.868 -0.085 0.000 0.885 367 T HN 0.281 nan 8.240 nan 0.000 0.464 368 V N 2.902 122.768 119.914 -0.079 0.000 2.370 368 V HA 0.482 4.597 4.120 -0.009 0.000 0.279 368 V C -0.523 175.520 176.094 -0.086 0.000 1.029 368 V CA -0.637 61.614 62.300 -0.082 0.000 0.870 368 V CB 1.502 33.276 31.823 -0.082 0.000 0.984 368 V HN 0.053 nan 8.190 nan 0.000 0.451 369 V N 4.170 124.024 119.914 -0.098 0.000 2.540 369 V HA 0.402 4.517 4.120 -0.009 0.000 0.302 369 V C -0.012 176.006 176.094 -0.126 0.000 1.035 369 V CA -0.810 61.419 62.300 -0.118 0.000 0.873 369 V CB 1.981 33.707 31.823 -0.162 0.000 0.992 369 V HN 0.934 nan 8.190 nan 0.000 0.428 370 E N 3.187 123.318 120.200 -0.115 0.000 2.180 370 E HA 0.387 4.731 4.350 -0.009 0.000 0.283 370 E C -1.003 175.489 176.600 -0.180 0.000 1.061 370 E CA -0.374 55.948 56.400 -0.130 0.000 0.861 370 E CB 1.295 30.949 29.700 -0.077 0.000 1.056 370 E HN 0.525 nan 8.360 nan 0.000 0.407 371 V N 5.430 125.162 119.914 -0.304 0.000 2.461 371 V HA 0.071 4.186 4.120 -0.009 0.000 0.275 371 V C 0.101 176.067 176.094 -0.214 0.000 1.047 371 V CA -0.680 61.426 62.300 -0.323 0.000 0.955 371 V CB 1.431 32.901 31.823 -0.588 0.000 0.988 371 V HN 0.498 nan 8.190 nan 0.000 0.471 372 V N 4.687 124.533 119.914 -0.114 0.000 2.370 372 V HA 0.170 4.285 4.120 -0.009 0.000 0.257 372 V C 0.208 176.294 176.094 -0.013 0.000 1.064 372 V CA 0.035 62.303 62.300 -0.052 0.000 0.975 372 V CB 0.652 32.456 31.823 -0.033 0.000 1.067 372 V HN 0.890 nan 8.190 nan 0.000 0.485 373 D N 4.708 125.117 120.400 0.015 0.000 2.464 373 D HA 0.144 4.779 4.640 -0.009 0.000 0.243 373 D C 1.174 177.515 176.300 0.068 0.000 1.104 373 D CA -0.458 53.586 54.000 0.074 0.000 0.883 373 D CB 1.497 42.392 40.800 0.158 0.000 1.050 373 D HN 0.634 nan 8.370 nan 0.000 0.524 374 E N 4.204 124.437 120.200 0.056 0.000 2.427 374 E HA -0.111 4.234 4.350 -0.009 0.000 0.196 374 E C 1.117 177.747 176.600 0.050 0.000 1.028 374 E CA 0.302 56.729 56.400 0.045 0.000 0.864 374 E CB 0.192 29.913 29.700 0.035 0.000 0.813 374 E HN 0.426 nan 8.360 nan 0.000 0.514 375 I N 0.972 121.581 120.570 0.064 0.000 2.429 375 I HA 0.007 4.171 4.170 -0.009 0.000 0.247 375 I C 2.237 178.394 176.117 0.066 0.000 1.099 375 I CA 0.748 62.085 61.300 0.061 0.000 1.422 375 I CB -0.642 37.399 38.000 0.068 0.000 1.112 375 I HN 0.099 nan 8.210 nan 0.000 0.430 376 R N 0.538 121.091 120.500 0.088 0.000 2.308 376 R HA 0.383 4.718 4.340 -0.009 0.000 0.202 376 R C 0.498 176.854 176.300 0.093 0.000 0.898 376 R CA 0.508 56.664 56.100 0.092 0.000 1.046 376 R CB 0.520 30.891 30.300 0.118 0.000 1.026 376 R HN 0.391 nan 8.270 nan 0.000 0.512 377 G N 1.784 110.638 108.800 0.090 0.000 2.692 377 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.686 377 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.686 377 G C -1.078 173.889 174.900 0.112 0.000 1.243 377 G CA -1.037 44.112 45.100 0.083 0.000 0.782 377 G HN 0.134 nan 8.290 nan 0.000 0.625 378 N N 0.824 119.568 118.700 0.074 0.000 2.416 378 N HA 0.516 5.251 4.740 -0.009 0.000 0.246 378 N C 0.489 176.064 175.510 0.108 0.000 1.260 378 N CA 0.989 54.065 53.050 0.042 0.000 0.897 378 N CB 0.579 39.065 38.487 -0.003 0.000 1.110 378 N HN 1.049 nan 8.380 nan 0.000 0.439 379 H N -2.011 117.075 119.070 0.027 0.000 2.985 379 H HA 0.608 5.158 4.556 -0.010 0.000 0.360 379 H C -1.115 174.215 175.328 0.004 0.000 1.221 379 H CA -1.018 55.044 56.048 0.024 0.000 1.121 379 H CB 0.518 30.301 29.762 0.034 0.000 1.854 379 H HN 0.248 nan 8.280 nan 0.000 0.551 380 L N 1.030 122.309 121.223 0.093 0.000 2.399 380 L HA 0.589 4.923 4.340 -0.009 0.000 0.266 380 L C 0.348 177.280 176.870 0.102 0.000 1.114 380 L CA -0.423 54.423 54.840 0.011 0.000 0.804 380 L CB 1.689 43.738 42.059 -0.016 0.000 1.146 380 L HN 0.856 nan 8.230 nan 0.000 0.451 381 T N 0.462 115.018 114.554 0.002 0.000 2.816 381 T HA 0.490 4.835 4.350 -0.009 0.000 0.299 381 T C -1.137 173.539 174.700 -0.041 0.000 1.230 381 T CA -0.407 61.701 62.100 0.014 0.000 1.007 381 T CB 1.805 70.722 68.868 0.081 0.000 1.289 381 T HN 0.174 nan 8.240 nan 0.000 0.508 382 V N 2.828 122.711 119.914 -0.051 0.000 2.498 382 V HA 0.588 4.702 4.120 -0.009 0.000 0.279 382 V C 1.336 177.448 176.094 0.029 0.000 1.048 382 V CA 0.153 62.423 62.300 -0.050 0.000 0.967 382 V CB 0.908 32.680 31.823 -0.085 0.000 0.988 382 V HN 1.025 nan 8.190 nan 0.000 0.473 383 G N 3.017 111.803 108.800 -0.023 0.000 2.531 383 G HA2 0.547 4.501 3.960 -0.009 0.000 0.253 383 G HA3 0.547 4.501 3.960 -0.009 0.000 0.253 383 G C 0.083 175.021 174.900 0.063 0.000 1.439 383 G CA -0.148 44.937 45.100 -0.026 0.000 1.056 383 G HN 1.059 nan 8.290 nan 0.000 0.555 384 A N 0.646 123.496 122.820 0.050 0.000 2.404 384 A HA 0.519 4.834 4.320 -0.009 0.000 0.273 384 A C -1.063 176.360 177.584 -0.267 0.000 1.144 384 A CA -0.989 51.044 52.037 -0.007 0.000 0.806 384 A CB 0.606 19.750 19.000 0.240 0.000 1.080 384 A HN 0.394 nan 8.150 nan 0.000 0.509 385 P HA 0.065 nan 4.420 nan 0.000 0.245 385 P C -0.463 176.543 177.300 -0.490 0.000 1.212 385 P CA 0.467 63.258 63.100 -0.515 0.000 0.774 385 P CB -0.163 31.237 31.700 -0.500 0.000 0.999 386 F N 0.238 120.178 119.950 -0.017 0.000 2.427 386 F HA 0.578 5.100 4.527 -0.008 0.000 0.346 386 F C 0.484 176.148 175.800 -0.227 0.000 1.120 386 F CA -1.626 56.274 58.000 -0.166 0.000 1.033 386 F CB 0.900 39.783 39.000 -0.195 0.000 1.126 386 F HN -0.435 nan 8.300 nan 0.000 0.462 387 K N 3.732 124.018 120.400 -0.191 0.000 2.206 387 K HA 0.540 4.854 4.320 -0.009 0.000 0.264 387 K C -1.366 175.019 176.600 -0.358 0.000 0.967 387 K CA -0.560 55.621 56.287 -0.176 0.000 0.844 387 K CB 1.744 34.170 32.500 -0.124 0.000 1.099 387 K HN 0.530 nan 8.250 nan 0.000 0.441 388 F N 0.008 119.825 119.950 -0.222 0.000 2.522 388 F HA 0.137 4.658 4.527 -0.009 0.000 0.324 388 F C 1.745 177.450 175.800 -0.158 0.000 1.077 388 F CA -0.661 57.222 58.000 -0.194 0.000 0.944 388 F CB 1.781 40.579 39.000 -0.336 0.000 1.175 388 F HN 0.550 nan 8.300 nan 0.000 0.468 389 S N 0.329 116.101 115.700 0.120 0.000 2.423 389 S HA -0.052 4.413 4.470 -0.009 0.000 0.231 389 S C 1.797 176.456 174.600 0.099 0.000 1.014 389 S CA 0.968 59.212 58.200 0.074 0.000 0.965 389 S CB -0.598 62.641 63.200 0.065 0.000 0.785 389 S HN 0.854 nan 8.310 nan 0.000 0.495 390 G N 0.393 109.303 108.800 0.183 0.000 2.838 390 G HA2 0.462 4.417 3.960 -0.009 0.000 0.210 390 G HA3 0.462 4.417 3.960 -0.009 0.000 0.210 390 G C 0.126 175.194 174.900 0.281 0.000 1.153 390 G CA 0.127 45.352 45.100 0.208 0.000 0.778 390 G HN 0.712 nan 8.290 nan 0.000 0.539 391 F N -2.178 117.806 119.950 0.057 0.000 2.770 391 F HA 0.757 5.279 4.527 -0.009 0.000 0.313 391 F C -1.748 174.083 175.800 0.051 0.000 1.154 391 F CA -1.626 56.383 58.000 0.015 0.000 0.923 391 F CB 1.189 40.155 39.000 -0.056 0.000 1.301 391 F HN -0.173 nan 8.300 nan 0.000 0.449 392 Q N 2.077 121.889 119.800 0.020 0.000 2.375 392 Q HA 0.609 4.944 4.340 -0.009 0.000 0.271 392 Q C -2.785 173.308 176.000 0.154 0.000 1.074 392 Q CA -1.993 53.771 55.803 -0.066 0.000 0.808 392 Q CB 2.503 31.220 28.738 -0.035 0.000 1.327 392 Q HN 0.393 nan 8.270 nan 0.000 0.441 393 P HA 0.012 nan 4.420 nan 0.000 0.269 393 P C -1.077 176.206 177.300 -0.028 0.000 1.209 393 P CA -0.002 63.156 63.100 0.096 0.000 0.776 393 P CB 0.523 32.211 31.700 -0.020 0.000 0.876 394 E N 2.260 122.441 120.200 -0.032 0.000 2.183 394 E HA 0.305 4.650 4.350 -0.009 0.000 0.250 394 E C -0.325 176.205 176.600 -0.117 0.000 0.901 394 E CA -0.371 55.989 56.400 -0.067 0.000 0.741 394 E CB 0.530 30.219 29.700 -0.019 0.000 1.182 394 E HN 0.385 nan 8.360 nan 0.000 0.425 395 I N 2.966 123.404 120.570 -0.220 0.000 2.416 395 I HA 0.112 4.277 4.170 -0.009 0.000 0.288 395 I C 0.589 176.640 176.117 -0.109 0.000 1.051 395 I CA -0.017 61.117 61.300 -0.277 0.000 1.375 395 I CB 0.808 38.510 38.000 -0.497 0.000 1.407 395 I HN 0.381 nan 8.210 nan 0.000 0.516 396 T N 3.007 117.551 114.554 -0.016 0.000 2.887 396 T HA 0.553 4.898 4.350 -0.009 0.000 0.288 396 T C -0.122 174.620 174.700 0.070 0.000 1.021 396 T CA -1.196 60.917 62.100 0.022 0.000 1.000 396 T CB 1.522 70.411 68.868 0.034 0.000 1.034 396 T HN 0.681 nan 8.240 nan 0.000 0.467 397 R N 1.674 122.222 120.500 0.079 0.000 2.811 397 R HA 0.553 4.887 4.340 -0.009 0.000 0.265 397 R C 0.294 176.692 176.300 0.164 0.000 1.026 397 R CA -0.427 55.755 56.100 0.136 0.000 1.142 397 R CB -0.178 30.204 30.300 0.137 0.000 1.027 397 R HN 0.818 nan 8.270 nan 0.000 0.465 398 A N 3.181 126.120 122.820 0.198 0.000 2.407 398 A HA 0.337 4.651 4.320 -0.009 0.000 0.248 398 A C -1.942 175.820 177.584 0.296 0.000 1.082 398 A CA -1.471 50.678 52.037 0.187 0.000 0.785 398 A CB -0.241 18.820 19.000 0.101 0.000 1.020 398 A HN 0.770 nan 8.150 nan 0.000 0.489 399 P HA 0.311 nan 4.420 nan 0.000 0.278 399 P C -0.516 176.967 177.300 0.305 0.000 1.238 399 P CA -0.199 63.116 63.100 0.358 0.000 0.794 399 P CB 0.620 32.561 31.700 0.402 0.000 0.955 400 L N 1.787 123.107 121.223 0.161 0.000 2.464 400 L HA 0.120 4.454 4.340 -0.009 0.000 0.264 400 L C 1.133 178.024 176.870 0.036 0.000 1.199 400 L CA -0.920 53.955 54.840 0.058 0.000 0.818 400 L CB -0.110 41.958 42.059 0.015 0.000 1.102 400 L HN 0.288 nan 8.230 nan 0.000 0.473 401 L N 2.579 123.784 121.223 -0.029 0.000 2.534 401 L HA 0.214 4.548 4.340 -0.009 0.000 0.271 401 L C 1.017 177.894 176.870 0.012 0.000 1.178 401 L CA 1.168 55.996 54.840 -0.020 0.000 0.907 401 L CB -0.057 41.968 42.059 -0.057 0.000 1.164 401 L HN 0.777 nan 8.230 nan 0.000 0.482 402 G N 2.946 111.772 108.800 0.042 0.000 2.168 402 G HA2 -0.372 3.583 3.960 -0.009 0.000 0.257 402 G HA3 -0.372 3.583 3.960 -0.009 0.000 0.257 402 G C 0.922 175.831 174.900 0.015 0.000 0.997 402 G CA 0.756 45.883 45.100 0.046 0.000 0.708 402 G HN 0.818 nan 8.290 nan 0.000 0.520 403 E N -0.609 119.568 120.200 -0.039 0.000 2.160 403 E HA -0.165 4.180 4.350 -0.009 0.000 0.195 403 E C 1.574 177.937 176.600 -0.394 0.000 0.991 403 E CA 1.485 57.739 56.400 -0.243 0.000 0.810 403 E CB -0.051 29.426 29.700 -0.372 0.000 0.742 403 E HN 0.829 nan 8.360 nan 0.000 0.466 404 H N -1.458 117.640 119.070 0.047 0.000 2.528 404 H HA 0.215 4.766 4.556 -0.009 0.000 0.282 404 H C 1.291 176.640 175.328 0.035 0.000 1.097 404 H CA 0.246 56.317 56.048 0.038 0.000 1.121 404 H CB 0.754 30.535 29.762 0.032 0.000 1.590 404 H HN 0.000 nan 8.280 nan 0.000 0.553 405 T N 0.624 115.239 114.554 0.103 0.000 2.580 405 T HA -0.183 4.161 4.350 -0.009 0.000 0.265 405 T C 1.403 176.153 174.700 0.083 0.000 1.063 405 T CA 1.982 64.129 62.100 0.079 0.000 1.170 405 T CB -0.148 68.761 68.868 0.068 0.000 0.863 405 T HN 0.427 nan 8.240 nan 0.000 0.418 406 D N 0.479 120.945 120.400 0.110 0.000 2.144 406 D HA -0.070 4.564 4.640 -0.009 0.000 0.199 406 D C 2.106 178.451 176.300 0.075 0.000 0.984 406 D CA 0.851 54.914 54.000 0.106 0.000 0.834 406 D CB -0.404 40.461 40.800 0.109 0.000 0.955 406 D HN 0.560 nan 8.370 nan 0.000 0.465 407 E N 0.505 120.753 120.200 0.079 0.000 2.085 407 E HA -0.157 4.187 4.350 -0.009 0.000 0.194 407 E C 1.970 178.610 176.600 0.066 0.000 0.994 407 E CA 0.937 57.385 56.400 0.080 0.000 0.801 407 E CB 0.153 29.927 29.700 0.122 0.000 0.743 407 E HN 0.020 nan 8.360 nan 0.000 0.453 408 V N 1.173 121.129 119.914 0.070 0.000 2.358 408 V HA -0.236 3.878 4.120 -0.009 0.000 0.246 408 V C 2.422 178.532 176.094 0.026 0.000 1.047 408 V CA 1.378 63.701 62.300 0.039 0.000 1.035 408 V CB -0.381 31.460 31.823 0.031 0.000 0.658 408 V HN 0.342 nan 8.190 nan 0.000 0.452 409 L N -0.536 120.706 121.223 0.032 0.000 2.083 409 L HA -0.185 4.149 4.340 -0.009 0.000 0.209 409 L C 2.553 179.440 176.870 0.028 0.000 1.083 409 L CA 1.604 56.460 54.840 0.026 0.000 0.752 409 L CB -0.599 41.478 42.059 0.031 0.000 0.899 409 L HN 0.285 nan 8.230 nan 0.000 0.433 410 K N 0.137 120.557 120.400 0.034 0.000 2.097 410 K HA -0.176 4.139 4.320 -0.009 0.000 0.206 410 K C 1.925 178.538 176.600 0.022 0.000 1.049 410 K CA 1.257 57.561 56.287 0.029 0.000 0.933 410 K CB -0.056 32.463 32.500 0.032 0.000 0.717 410 K HN 0.357 nan 8.250 nan 0.000 0.442 411 E N 0.659 120.871 120.200 0.020 0.000 2.204 411 E HA -0.130 4.214 4.350 -0.009 0.000 0.195 411 E C 1.443 178.048 176.600 0.009 0.000 0.990 411 E CA 0.665 57.072 56.400 0.013 0.000 0.821 411 E CB 0.020 29.726 29.700 0.009 0.000 0.750 411 E HN 0.268 nan 8.360 nan 0.000 0.477 412 L N -0.305 120.924 121.223 0.011 0.000 2.599 412 L HA 0.123 4.457 4.340 -0.009 0.000 0.230 412 L C 1.184 178.062 176.870 0.013 0.000 1.141 412 L CA 0.280 55.126 54.840 0.010 0.000 0.877 412 L CB -0.054 42.011 42.059 0.011 0.000 1.009 412 L HN 0.247 nan 8.230 nan 0.000 0.447 413 G N 0.615 109.423 108.800 0.014 0.000 2.137 413 G HA2 -0.250 3.704 3.960 -0.009 0.000 0.237 413 G HA3 -0.250 3.704 3.960 -0.009 0.000 0.237 413 G C 0.054 174.964 174.900 0.017 0.000 1.002 413 G CA -0.273 44.836 45.100 0.014 0.000 0.702 413 G HN 0.230 nan 8.290 nan 0.000 0.515 414 L N 1.011 122.246 121.223 0.020 0.000 2.312 414 L HA 0.540 4.875 4.340 -0.009 0.000 0.281 414 L C 0.682 177.568 176.870 0.025 0.000 1.070 414 L CA -0.874 53.980 54.840 0.023 0.000 0.805 414 L CB 0.861 42.936 42.059 0.026 0.000 1.174 414 L HN 0.391 nan 8.230 nan 0.000 0.434 415 D N -0.281 120.134 120.400 0.025 0.000 2.466 415 D HA 0.109 4.743 4.640 -0.009 0.000 0.262 415 D C 0.211 176.529 176.300 0.030 0.000 1.177 415 D CA -0.577 53.437 54.000 0.024 0.000 1.035 415 D CB 0.736 41.548 40.800 0.019 0.000 1.105 415 D HN 0.375 nan 8.370 nan 0.000 0.551 416 D N -0.741 119.675 120.400 0.027 0.000 2.218 416 D HA -0.051 4.584 4.640 -0.009 0.000 0.204 416 D C 1.910 178.230 176.300 0.033 0.000 0.976 416 D CA 1.679 55.697 54.000 0.030 0.000 0.853 416 D CB -0.425 40.386 40.800 0.019 0.000 0.939 416 D HN 0.491 nan 8.370 nan 0.000 0.481 417 A N 0.694 123.530 122.820 0.028 0.000 1.873 417 A HA -0.169 4.146 4.320 -0.009 0.000 0.215 417 A C 2.099 179.705 177.584 0.035 0.000 1.186 417 A CA 1.156 53.209 52.037 0.028 0.000 0.616 417 A CB -0.287 18.726 19.000 0.021 0.000 0.823 417 A HN -0.044 nan 8.150 nan 0.000 0.442 418 K N -0.020 120.400 120.400 0.034 0.000 2.057 418 K HA -0.048 4.267 4.320 -0.009 0.000 0.207 418 K C 1.860 178.489 176.600 0.050 0.000 1.049 418 K CA 1.375 57.684 56.287 0.036 0.000 0.931 418 K CB -0.508 32.009 32.500 0.030 0.000 0.714 418 K HN 0.580 nan 8.250 nan 0.000 0.440 419 I N 0.918 121.528 120.570 0.065 0.000 2.163 419 I HA -0.318 3.847 4.170 -0.009 0.000 0.243 419 I C 2.278 178.504 176.117 0.182 0.000 1.085 419 I CA 1.439 62.807 61.300 0.113 0.000 1.347 419 I CB -0.166 37.907 38.000 0.122 0.000 1.044 419 I HN 0.129 nan 8.210 nan 0.000 0.408 420 K N 0.268 120.744 120.400 0.127 0.000 2.147 420 K HA -0.234 4.080 4.320 -0.009 0.000 0.205 420 K C 2.062 178.727 176.600 0.109 0.000 1.049 420 K CA 1.316 57.672 56.287 0.115 0.000 0.936 420 K CB -0.159 32.370 32.500 0.049 0.000 0.722 420 K HN 0.344 nan 8.250 nan 0.000 0.446 421 E N 1.115 121.360 120.200 0.075 0.000 2.077 421 E HA -0.180 4.165 4.350 -0.009 0.000 0.193 421 E C 1.943 178.573 176.600 0.050 0.000 0.989 421 E CA 0.891 57.323 56.400 0.053 0.000 0.800 421 E CB 0.046 29.768 29.700 0.037 0.000 0.746 421 E HN 0.230 nan 8.360 nan 0.000 0.452 422 L N 0.231 121.478 121.223 0.040 0.000 2.093 422 L HA -0.170 4.165 4.340 -0.009 0.000 0.208 422 L C 2.667 179.511 176.870 -0.042 0.000 1.085 422 L CA 0.870 55.702 54.840 -0.013 0.000 0.755 422 L CB -0.543 41.485 42.059 -0.052 0.000 0.904 422 L HN 0.266 nan 8.230 nan 0.000 0.435 423 H N -0.263 118.815 119.070 0.013 0.000 2.357 423 H HA -0.066 4.484 4.556 -0.009 0.000 0.301 423 H C 2.281 177.615 175.328 0.010 0.000 1.082 423 H CA 1.545 57.600 56.048 0.011 0.000 1.342 423 H CB 0.122 29.889 29.762 0.009 0.000 1.389 423 H HN 0.354 nan 8.280 nan 0.000 0.511 424 A N 1.047 123.947 122.820 0.134 0.000 1.898 424 A HA -0.138 4.176 4.320 -0.009 0.000 0.216 424 A C 2.272 179.884 177.584 0.048 0.000 1.181 424 A CA 1.297 53.379 52.037 0.075 0.000 0.620 424 A CB -0.294 18.739 19.000 0.056 0.000 0.819 424 A HN 0.229 nan 8.150 nan 0.000 0.442 425 K N -0.739 119.684 120.400 0.037 0.000 2.486 425 K HA -0.025 4.290 4.320 -0.009 0.000 0.194 425 K C -0.246 176.363 176.600 0.014 0.000 1.033 425 K CA 0.526 56.826 56.287 0.022 0.000 1.004 425 K CB -0.074 32.435 32.500 0.016 0.000 0.798 425 K HN 0.571 nan 8.250 nan 0.000 0.495 426 Q N -1.034 118.775 119.800 0.015 0.000 2.493 426 Q HA -0.173 4.162 4.340 -0.009 0.000 0.278 426 Q C 0.486 176.479 176.000 -0.011 0.000 1.216 426 Q CA 0.305 56.112 55.803 0.006 0.000 0.875 426 Q CB -2.127 26.620 28.738 0.015 0.000 1.262 426 Q HN 0.142 nan 8.270 nan 0.000 0.468 427 V N -1.144 118.752 119.914 -0.031 0.000 2.599 427 V HA -0.018 4.097 4.120 -0.009 0.000 0.245 427 V C 1.157 177.212 176.094 -0.064 0.000 1.046 427 V CA 1.518 63.798 62.300 -0.033 0.000 1.065 427 V CB 0.648 32.456 31.823 -0.026 0.000 0.703 427 V HN 0.437 nan 8.190 nan 0.000 0.464 428 V N 0.000 119.829 119.914 -0.142 0.000 2.409 428 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 428 V CA 0.000 62.179 62.300 -0.201 0.000 1.235 428 V CB 0.000 31.620 31.823 -0.338 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556