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 1zzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MICRFIDTHC HFDFPPFSGD EEASLQRAAQ AGVGKIIVPA TEAENFARVL DATA SEQUENCE ALAENYQPLY AALGLHPGML EKHSDVSLEQ LQQALERRPA KVVAVGEIGL DATA SEQUENCE DLFGDDPQFE RQQWLLDEQL KLAKRYDLPV ILHSRRTHDK LAMHLKRHDL DATA SEQUENCE PRTGVVHGFS GSLQQAERFV QLGYKIGVGG TITYPRASKT RDVIAKLPLA DATA SEQUENCE SLLLETDAPD MPLNGFQGQP NRPEQAARVF AVLCELRREP ADEIAQALLN DATA SEQUENCE NTYTLFNVP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 I N 0.453 120.968 120.570 -0.091 0.000 2.202 2 I HA -0.123 4.045 4.170 -0.003 0.000 0.242 2 I C 1.207 177.259 176.117 -0.109 0.000 1.091 2 I CA 1.317 62.569 61.300 -0.080 0.000 1.368 2 I CB 0.059 38.031 38.000 -0.047 0.000 1.058 2 I HN 0.702 nan 8.210 nan 0.000 0.410 3 C N 2.915 122.147 119.300 -0.113 0.000 2.192 3 C HA 0.205 4.663 4.460 -0.003 0.000 0.337 3 C C 1.795 176.645 174.990 -0.234 0.000 1.103 3 C CA -0.380 58.559 59.018 -0.131 0.000 1.581 3 C CB -0.829 26.863 27.740 -0.080 0.000 2.070 3 C HN 0.374 nan 8.230 nan 0.000 0.485 4 R N 2.538 122.793 120.500 -0.407 0.000 2.254 4 R HA 0.301 4.639 4.340 -0.003 0.000 0.193 4 R C -0.617 175.129 176.300 -0.924 0.000 0.929 4 R CA 0.513 56.172 56.100 -0.734 0.000 1.038 4 R CB 0.328 29.994 30.300 -1.056 0.000 1.009 4 R HN 0.628 nan 8.270 nan 0.000 0.512 5 F N 0.046 119.898 119.950 -0.164 0.000 2.588 5 F HA 0.484 5.010 4.527 -0.003 0.000 0.314 5 F C -0.246 175.494 175.800 -0.100 0.000 1.069 5 F CA -1.270 56.637 58.000 -0.155 0.000 0.931 5 F CB 1.521 40.425 39.000 -0.160 0.000 1.260 5 F HN -0.286 nan 8.300 nan 0.000 0.465 6 I N 1.823 122.472 120.570 0.131 0.000 2.410 6 I HA 0.173 4.341 4.170 -0.003 0.000 0.286 6 I C -0.734 175.403 176.117 0.032 0.000 1.009 6 I CA -0.546 60.776 61.300 0.037 0.000 1.111 6 I CB 1.407 39.408 38.000 0.002 0.000 1.262 6 I HN 0.506 nan 8.210 nan 0.000 0.443 7 D N 5.056 125.446 120.400 -0.015 0.000 2.374 7 D HA 0.060 4.698 4.640 -0.003 0.000 0.240 7 D C 1.284 177.553 176.300 -0.052 0.000 1.229 7 D CA -0.020 53.965 54.000 -0.026 0.000 0.895 7 D CB 0.987 41.748 40.800 -0.065 0.000 1.046 7 D HN 0.635 nan 8.370 nan 0.000 0.498 8 T N 0.953 115.507 114.554 0.000 0.000 3.215 8 T HA -0.024 4.324 4.350 -0.003 0.000 0.254 8 T C 0.510 175.205 174.700 -0.009 0.000 1.149 8 T CA 0.212 62.290 62.100 -0.037 0.000 1.042 8 T CB -0.384 68.548 68.868 0.106 0.000 0.966 8 T HN 0.516 nan 8.240 nan 0.000 0.534 9 H N -0.792 118.202 119.070 -0.127 0.000 3.139 9 H HA 0.455 5.008 4.556 -0.003 0.000 0.322 9 H C -1.792 173.417 175.328 -0.198 0.000 1.345 9 H CA -0.927 55.007 56.048 -0.191 0.000 1.637 9 H CB 0.518 30.187 29.762 -0.156 0.000 1.959 9 H HN 0.337 nan 8.280 nan 0.000 0.586 10 C N 5.534 124.662 119.300 -0.288 0.000 2.481 10 C HA 0.327 4.785 4.460 -0.003 0.000 0.324 10 C C -0.375 174.473 174.990 -0.237 0.000 1.170 10 C CA -0.557 58.354 59.018 -0.179 0.000 1.361 10 C CB 0.541 28.190 27.740 -0.152 0.000 1.977 10 C HN 0.923 nan 8.230 nan 0.000 0.459 11 H N 5.064 124.180 119.070 0.077 0.000 2.970 11 H HA 0.082 4.637 4.556 -0.003 0.000 0.226 11 H C 0.716 176.263 175.328 0.366 0.000 1.909 11 H CA 0.229 56.391 56.048 0.189 0.000 1.388 11 H CB 0.012 29.820 29.762 0.076 0.000 1.773 11 H HN 0.793 nan 8.280 nan 0.000 0.559 12 F N 2.118 122.117 119.950 0.081 0.000 2.641 12 F HA -0.120 4.406 4.527 -0.003 0.000 0.298 12 F C 1.676 177.604 175.800 0.213 0.000 1.146 12 F CA 0.644 58.662 58.000 0.030 0.000 1.464 12 F CB 0.314 39.197 39.000 -0.195 0.000 1.101 12 F HN 0.402 nan 8.300 nan 0.000 0.585 13 D N -1.446 119.142 120.400 0.315 0.000 2.339 13 D HA -0.042 4.596 4.640 -0.003 0.000 0.217 13 D C 0.314 176.604 176.300 -0.016 0.000 1.050 13 D CA 0.104 54.171 54.000 0.113 0.000 0.856 13 D CB -0.507 40.331 40.800 0.064 0.000 0.922 13 D HN 0.121 nan 8.370 nan 0.000 0.518 14 F N 0.669 120.689 119.950 0.117 0.000 2.457 14 F HA 0.469 4.994 4.527 -0.003 0.000 0.330 14 F C -1.987 173.782 175.800 -0.052 0.000 1.069 14 F CA -2.571 55.458 58.000 0.048 0.000 1.009 14 F CB 0.763 39.807 39.000 0.074 0.000 1.276 14 F HN -0.355 nan 8.300 nan 0.000 0.492 15 P HA 0.098 nan 4.420 nan 0.000 0.272 15 P C -2.135 174.937 177.300 -0.381 0.000 1.223 15 P CA -0.946 62.061 63.100 -0.156 0.000 0.784 15 P CB 0.234 31.886 31.700 -0.080 0.000 0.923 16 P HA 0.045 nan 4.420 nan 0.000 0.253 16 P C 0.409 177.337 177.300 -0.621 0.000 1.260 16 P CA 0.589 63.336 63.100 -0.588 0.000 0.800 16 P CB -0.069 31.333 31.700 -0.496 0.000 1.162 17 F N 0.078 119.893 119.950 -0.225 0.000 2.416 17 F HA 0.090 4.615 4.527 -0.003 0.000 0.296 17 F C 1.634 177.172 175.800 -0.437 0.000 1.099 17 F CA 0.098 57.809 58.000 -0.482 0.000 1.427 17 F CB -1.341 37.035 39.000 -1.041 0.000 1.079 17 F HN -0.152 nan 8.300 nan 0.000 0.536 18 S N 0.172 115.765 115.700 -0.178 0.000 2.525 18 S HA 0.366 4.835 4.470 -0.003 0.000 0.285 18 S C 1.257 175.799 174.600 -0.097 0.000 1.283 18 S CA 0.546 58.669 58.200 -0.129 0.000 1.072 18 S CB -0.110 63.026 63.200 -0.106 0.000 0.867 18 S HN 0.835 nan 8.310 nan 0.000 0.492 19 G N 4.066 112.832 108.800 -0.057 0.000 2.179 19 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.260 19 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.260 19 G C 0.170 175.061 174.900 -0.015 0.000 0.977 19 G CA 0.531 45.617 45.100 -0.024 0.000 0.641 19 G HN 0.778 nan 8.290 nan 0.000 0.533 20 D N -0.414 119.964 120.400 -0.037 0.000 2.740 20 D HA 0.422 5.060 4.640 -0.003 0.000 0.301 20 D C 1.555 177.863 176.300 0.014 0.000 1.408 20 D CA 0.171 54.167 54.000 -0.006 0.000 0.808 20 D CB 0.237 41.023 40.800 -0.024 0.000 1.128 20 D HN 0.242 nan 8.370 nan 0.000 0.465 21 E N 0.257 120.458 120.200 0.001 0.000 2.085 21 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 21 E C 1.623 178.297 176.600 0.123 0.000 0.994 21 E CA 1.172 57.589 56.400 0.028 0.000 0.801 21 E CB 0.022 29.652 29.700 -0.116 0.000 0.743 21 E HN 0.510 nan 8.360 nan 0.000 0.453 22 E N 0.139 120.425 120.200 0.142 0.000 2.038 22 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 22 E C 2.022 178.697 176.600 0.124 0.000 1.000 22 E CA 1.246 57.740 56.400 0.156 0.000 0.803 22 E CB -0.170 29.616 29.700 0.143 0.000 0.750 22 E HN 0.259 nan 8.360 nan 0.000 0.448 23 A N 0.353 123.238 122.820 0.107 0.000 1.902 23 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 23 A C 2.374 180.034 177.584 0.127 0.000 1.181 23 A CA 1.864 53.960 52.037 0.098 0.000 0.623 23 A CB -0.572 18.475 19.000 0.078 0.000 0.818 23 A HN 0.294 nan 8.150 nan 0.000 0.443 24 S N -0.112 115.694 115.700 0.176 0.000 2.368 24 S HA -0.085 4.383 4.470 -0.003 0.000 0.225 24 S C 1.809 176.548 174.600 0.233 0.000 1.030 24 S CA 1.448 59.808 58.200 0.266 0.000 0.999 24 S CB -0.443 62.990 63.200 0.388 0.000 0.844 24 S HN 0.502 nan 8.310 nan 0.000 0.459 25 L N 1.230 122.573 121.223 0.200 0.000 2.093 25 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 25 L C 2.660 179.557 176.870 0.046 0.000 1.085 25 L CA 1.127 55.996 54.840 0.047 0.000 0.755 25 L CB -0.509 41.546 42.059 -0.006 0.000 0.904 25 L HN 0.362 nan 8.230 nan 0.000 0.435 26 Q N -0.417 119.427 119.800 0.073 0.000 2.119 26 Q HA -0.161 4.177 4.340 -0.003 0.000 0.201 26 Q C 2.307 178.342 176.000 0.057 0.000 0.972 26 Q CA 1.147 56.985 55.803 0.058 0.000 0.847 26 Q CB -0.098 28.677 28.738 0.062 0.000 0.903 26 Q HN 0.430 nan 8.270 nan 0.000 0.433 27 R N 0.488 121.033 120.500 0.075 0.000 2.096 27 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 27 R C 2.282 178.618 176.300 0.059 0.000 1.127 27 R CA 1.194 57.338 56.100 0.073 0.000 0.968 27 R CB -0.364 29.993 30.300 0.095 0.000 0.861 27 R HN 0.217 nan 8.270 nan 0.000 0.440 28 A N 1.249 124.099 122.820 0.050 0.000 1.873 28 A HA -0.066 4.252 4.320 -0.003 0.000 0.215 28 A C 2.383 179.983 177.584 0.026 0.000 1.186 28 A CA 1.539 53.589 52.037 0.022 0.000 0.616 28 A CB -0.705 18.276 19.000 -0.032 0.000 0.823 28 A HN 0.374 nan 8.150 nan 0.000 0.442 29 A N 0.542 123.373 122.820 0.018 0.000 1.877 29 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 29 A C 2.204 179.805 177.584 0.029 0.000 1.186 29 A CA 1.917 53.964 52.037 0.017 0.000 0.620 29 A CB -0.875 18.131 19.000 0.011 0.000 0.822 29 A HN 0.781 nan 8.150 nan 0.000 0.443 30 Q N -0.723 119.099 119.800 0.036 0.000 2.234 30 Q HA 0.021 4.359 4.340 -0.003 0.000 0.206 30 Q C 1.713 177.745 176.000 0.054 0.000 0.980 30 Q CA 1.483 57.309 55.803 0.039 0.000 0.869 30 Q CB -0.504 28.258 28.738 0.041 0.000 0.912 30 Q HN 0.513 nan 8.270 nan 0.000 0.436 31 A N 0.574 123.435 122.820 0.069 0.000 2.238 31 A HA 0.411 4.729 4.320 -0.003 0.000 0.208 31 A C 1.681 179.379 177.584 0.190 0.000 1.177 31 A CA 0.609 52.709 52.037 0.105 0.000 0.804 31 A CB -0.306 18.739 19.000 0.076 0.000 0.823 31 A HN 0.720 nan 8.150 nan 0.000 0.482 32 G N -1.917 106.957 108.800 0.123 0.000 2.176 32 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.232 32 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.232 32 G C 0.156 175.136 174.900 0.134 0.000 0.986 32 G CA 0.035 45.179 45.100 0.074 0.000 0.643 32 G HN 0.770 nan 8.290 nan 0.000 0.522 33 V N 1.962 121.979 119.914 0.171 0.000 2.338 33 V HA 0.528 4.646 4.120 -0.003 0.000 0.255 33 V C 1.699 177.804 176.094 0.019 0.000 1.082 33 V CA 0.840 63.212 62.300 0.121 0.000 0.951 33 V CB 0.560 32.419 31.823 0.060 0.000 1.102 33 V HN 0.513 nan 8.190 nan 0.000 0.489 34 G N 4.699 113.498 108.800 -0.003 0.000 2.603 34 G HA2 0.079 4.037 3.960 -0.003 0.000 0.214 34 G HA3 0.079 4.037 3.960 -0.003 0.000 0.214 34 G C 0.604 175.488 174.900 -0.027 0.000 1.140 34 G CA 0.078 45.164 45.100 -0.024 0.000 0.800 34 G HN 0.543 nan 8.290 nan 0.000 0.533 35 K N -0.489 119.890 120.400 -0.035 0.000 2.477 35 K HA 0.673 4.991 4.320 -0.003 0.000 0.255 35 K C -1.575 174.971 176.600 -0.090 0.000 0.952 35 K CA -0.647 55.621 56.287 -0.031 0.000 0.826 35 K CB 2.772 35.260 32.500 -0.020 0.000 1.331 35 K HN -0.048 nan 8.250 nan 0.000 0.437 36 I N 2.609 123.106 120.570 -0.121 0.000 2.569 36 I HA 0.312 4.480 4.170 -0.003 0.000 0.290 36 I C -1.122 174.890 176.117 -0.175 0.000 1.088 36 I CA -1.039 60.141 61.300 -0.200 0.000 1.047 36 I CB 1.798 39.576 38.000 -0.370 0.000 1.237 36 I HN 0.359 nan 8.210 nan 0.000 0.421 37 I N 6.623 127.064 120.570 -0.215 0.000 2.331 37 I HA 0.261 4.429 4.170 -0.003 0.000 0.292 37 I C -0.080 175.875 176.117 -0.270 0.000 0.998 37 I CA -0.500 60.651 61.300 -0.249 0.000 1.267 37 I CB 1.527 39.273 38.000 -0.424 0.000 1.386 37 I HN 0.128 nan 8.210 nan 0.000 0.476 38 V N 8.925 128.711 119.914 -0.214 0.000 2.294 38 V HA 0.392 4.511 4.120 -0.003 0.000 0.272 38 V C -2.215 173.766 176.094 -0.189 0.000 1.027 38 V CA -1.480 60.703 62.300 -0.194 0.000 0.823 38 V CB 0.961 32.748 31.823 -0.060 0.000 1.030 38 V HN 0.585 nan 8.190 nan 0.000 0.457 39 P HA 0.465 nan 4.420 nan 0.000 0.290 39 P C -0.328 176.994 177.300 0.037 0.000 1.276 39 P CA -0.185 62.806 63.100 -0.182 0.000 0.808 39 P CB 1.783 33.287 31.700 -0.327 0.000 0.966 40 A N 2.911 125.809 122.820 0.129 0.000 2.296 40 A HA 0.468 4.786 4.320 -0.003 0.000 0.264 40 A C 1.294 179.103 177.584 0.375 0.000 1.097 40 A CA 0.358 52.572 52.037 0.296 0.000 0.811 40 A CB -0.338 18.883 19.000 0.368 0.000 1.072 40 A HN 0.629 nan 8.150 nan 0.000 0.495 41 T N -2.805 111.994 114.554 0.409 0.000 2.955 41 T HA 0.361 4.709 4.350 -0.003 0.000 0.251 41 T C 0.144 175.066 174.700 0.371 0.000 1.002 41 T CA 0.620 62.946 62.100 0.378 0.000 0.970 41 T CB -0.313 68.718 68.868 0.271 0.000 1.091 41 T HN 0.968 nan 8.240 nan 0.000 0.495 42 E N -0.646 119.728 120.200 0.292 0.000 2.396 42 E HA 0.663 5.011 4.350 -0.003 0.000 0.280 42 E C 0.689 177.079 176.600 -0.351 0.000 1.065 42 E CA -0.684 55.806 56.400 0.151 0.000 0.831 42 E CB 0.806 30.626 29.700 0.199 0.000 1.272 42 E HN -0.082 nan 8.360 nan 0.000 0.443 43 A N 1.157 123.547 122.820 -0.716 0.000 1.978 43 A HA -0.255 4.063 4.320 -0.003 0.000 0.220 43 A C 1.940 179.054 177.584 -0.782 0.000 1.170 43 A CA 2.084 53.226 52.037 -1.492 0.000 0.636 43 A CB -0.781 17.776 19.000 -0.738 0.000 0.810 43 A HN 0.795 nan 8.150 nan 0.000 0.448 44 E N -0.121 119.870 120.200 -0.348 0.000 2.265 44 E HA -0.187 4.161 4.350 -0.003 0.000 0.196 44 E C 0.737 177.266 176.600 -0.119 0.000 0.996 44 E CA 1.205 57.498 56.400 -0.178 0.000 0.832 44 E CB -0.088 29.550 29.700 -0.104 0.000 0.756 44 E HN 0.565 nan 8.360 nan 0.000 0.491 45 N N -0.313 118.329 118.700 -0.097 0.000 2.280 45 N HA 0.003 4.741 4.740 -0.003 0.000 0.192 45 N C 0.634 176.262 175.510 0.197 0.000 1.109 45 N CA 0.091 53.156 53.050 0.026 0.000 0.855 45 N CB 0.046 38.568 38.487 0.058 0.000 0.974 45 N HN 0.148 nan 8.380 nan 0.000 0.482 46 F N 1.852 121.815 119.950 0.020 0.000 2.126 46 F HA -0.068 4.457 4.527 -0.003 0.000 0.299 46 F C 2.417 178.219 175.800 0.002 0.000 1.096 46 F CA 0.343 58.350 58.000 0.012 0.000 1.255 46 F CB -1.211 37.791 39.000 0.004 0.000 0.997 46 F HN 0.037 nan 8.300 nan 0.000 0.479 47 A N 0.961 123.899 122.820 0.197 0.000 1.883 47 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 47 A C 2.398 180.027 177.584 0.075 0.000 1.186 47 A CA 2.070 54.169 52.037 0.103 0.000 0.624 47 A CB -0.847 18.189 19.000 0.061 0.000 0.822 47 A HN 0.469 nan 8.150 nan 0.000 0.444 48 R N -0.683 119.856 120.500 0.066 0.000 2.115 48 R HA -0.010 4.328 4.340 -0.003 0.000 0.230 48 R C 1.591 177.936 176.300 0.075 0.000 1.111 48 R CA 1.588 57.719 56.100 0.052 0.000 0.976 48 R CB -0.751 29.556 30.300 0.012 0.000 0.870 48 R HN 0.243 nan 8.270 nan 0.000 0.445 49 V N 1.811 121.781 119.914 0.093 0.000 2.379 49 V HA -0.137 3.981 4.120 -0.003 0.000 0.245 49 V C 2.477 178.600 176.094 0.048 0.000 1.044 49 V CA 1.315 63.667 62.300 0.086 0.000 1.036 49 V CB -0.344 31.543 31.823 0.106 0.000 0.664 49 V HN 0.275 nan 8.190 nan 0.000 0.453 50 L N 0.085 121.331 121.223 0.038 0.000 2.083 50 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 50 L C 2.740 179.617 176.870 0.011 0.000 1.083 50 L CA 1.575 56.416 54.840 0.001 0.000 0.752 50 L CB -0.799 41.257 42.059 -0.004 0.000 0.899 50 L HN 0.381 nan 8.230 nan 0.000 0.433 51 A N 0.163 123.006 122.820 0.038 0.000 1.902 51 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 51 A C 2.257 179.898 177.584 0.094 0.000 1.181 51 A CA 1.297 53.361 52.037 0.046 0.000 0.623 51 A CB -0.619 18.414 19.000 0.055 0.000 0.818 51 A HN 0.339 nan 8.150 nan 0.000 0.443 52 L N -0.850 120.457 121.223 0.139 0.000 2.012 52 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 52 L C 3.114 180.085 176.870 0.167 0.000 1.073 52 L CA 1.279 56.264 54.840 0.241 0.000 0.748 52 L CB -0.544 41.617 42.059 0.168 0.000 0.891 52 L HN 0.456 nan 8.230 nan 0.000 0.431 53 A N -0.712 122.123 122.820 0.026 0.000 1.969 53 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 53 A C 2.228 179.746 177.584 -0.109 0.000 1.169 53 A CA 1.702 53.687 52.037 -0.087 0.000 0.635 53 A CB -0.402 18.521 19.000 -0.128 0.000 0.810 53 A HN 0.465 nan 8.150 nan 0.000 0.445 54 E N -0.420 119.741 120.200 -0.064 0.000 2.158 54 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 54 E C 1.204 177.743 176.600 -0.101 0.000 0.982 54 E CA 0.815 57.164 56.400 -0.086 0.000 0.823 54 E CB 0.025 29.687 29.700 -0.063 0.000 0.766 54 E HN 0.546 nan 8.360 nan 0.000 0.468 55 N N -0.699 117.944 118.700 -0.095 0.000 2.392 55 N HA -0.015 4.723 4.740 -0.003 0.000 0.177 55 N C -0.720 174.527 175.510 -0.437 0.000 1.066 55 N CA 0.518 53.407 53.050 -0.270 0.000 0.895 55 N CB 0.466 38.735 38.487 -0.363 0.000 0.988 55 N HN 0.106 nan 8.380 nan 0.000 0.457 56 Y N 1.014 121.268 120.300 -0.077 0.000 2.326 56 Y HA 0.284 4.831 4.550 -0.004 0.000 0.331 56 Y C 1.319 177.139 175.900 -0.134 0.000 0.962 56 Y CA -0.833 57.219 58.100 -0.081 0.000 1.167 56 Y CB 1.565 39.986 38.460 -0.064 0.000 1.148 56 Y HN -0.233 nan 8.280 nan 0.000 0.463 57 Q N 2.614 122.420 119.800 0.010 0.000 2.133 57 Q HA -0.158 4.180 4.340 -0.003 0.000 0.208 57 Q C -0.797 175.173 176.000 -0.050 0.000 0.991 57 Q CA 1.889 57.664 55.803 -0.047 0.000 0.867 57 Q CB -1.155 27.575 28.738 -0.014 0.000 0.911 57 Q HN 0.627 nan 8.270 nan 0.000 0.417 58 P HA -0.020 nan 4.420 nan 0.000 0.233 58 P C -0.078 177.211 177.300 -0.019 0.000 1.167 58 P CA 0.730 63.831 63.100 0.001 0.000 0.770 58 P CB 0.066 31.733 31.700 -0.055 0.000 0.837 59 L N -1.041 120.109 121.223 -0.122 0.000 2.295 59 L HA 0.367 4.705 4.340 -0.003 0.000 0.285 59 L C -0.196 176.525 176.870 -0.247 0.000 1.035 59 L CA -0.812 53.936 54.840 -0.153 0.000 0.806 59 L CB 0.706 42.651 42.059 -0.190 0.000 1.214 59 L HN -0.085 nan 8.230 nan 0.000 0.426 60 Y N 1.024 121.225 120.300 -0.165 0.000 2.598 60 Y HA 0.768 5.316 4.550 -0.003 0.000 0.340 60 Y C 0.194 175.992 175.900 -0.170 0.000 1.038 60 Y CA -0.715 57.293 58.100 -0.155 0.000 1.100 60 Y CB 2.246 40.593 38.460 -0.189 0.000 1.281 60 Y HN 0.607 nan 8.280 nan 0.000 0.488 61 A N 0.824 123.637 122.820 -0.013 0.000 2.430 61 A HA 0.961 5.280 4.320 -0.003 0.000 0.300 61 A C -1.559 175.973 177.584 -0.087 0.000 1.124 61 A CA -0.482 51.514 52.037 -0.068 0.000 0.766 61 A CB 1.259 20.218 19.000 -0.069 0.000 1.328 61 A HN 0.870 nan 8.150 nan 0.000 0.424 62 A N 0.461 123.219 122.820 -0.103 0.000 2.449 62 A HA 0.746 5.064 4.320 -0.003 0.000 0.302 62 A C -1.263 176.249 177.584 -0.121 0.000 1.048 62 A CA -0.379 51.601 52.037 -0.095 0.000 0.708 62 A CB 0.969 19.924 19.000 -0.074 0.000 1.274 62 A HN 0.819 nan 8.150 nan 0.000 0.410 63 L N 1.531 122.636 121.223 -0.197 0.000 2.346 63 L HA 0.876 5.214 4.340 -0.003 0.000 0.276 63 L C 0.509 177.240 176.870 -0.232 0.000 1.006 63 L CA -0.388 54.215 54.840 -0.396 0.000 0.817 63 L CB 2.232 43.824 42.059 -0.779 0.000 1.272 63 L HN 1.082 nan 8.230 nan 0.000 0.421 64 G N 2.318 111.093 108.800 -0.043 0.000 2.322 64 G HA2 0.437 4.395 3.960 -0.003 0.000 0.295 64 G HA3 0.437 4.395 3.960 -0.003 0.000 0.295 64 G C -2.005 173.036 174.900 0.235 0.000 1.369 64 G CA -0.821 44.335 45.100 0.094 0.000 0.821 64 G HN 0.348 nan 8.290 nan 0.000 0.536 65 L N 1.785 123.041 121.223 0.053 0.000 2.316 65 L HA 0.403 4.741 4.340 -0.003 0.000 0.280 65 L C 0.037 176.916 176.870 0.016 0.000 1.006 65 L CA -1.067 53.654 54.840 -0.197 0.000 0.836 65 L CB 1.623 43.244 42.059 -0.729 0.000 1.221 65 L HN 0.626 nan 8.230 nan 0.000 0.418 66 H N 6.269 125.444 119.070 0.175 0.000 2.764 66 H HA 0.108 4.662 4.556 -0.003 0.000 0.341 66 H C -1.681 173.803 175.328 0.261 0.000 1.072 66 H CA -1.422 54.741 56.048 0.191 0.000 1.444 66 H CB 1.899 31.742 29.762 0.136 0.000 1.458 66 H HN 0.386 nan 8.280 nan 0.000 0.572 67 P HA -0.096 nan 4.420 nan 0.000 0.220 67 P C 1.259 178.745 177.300 0.310 0.000 1.148 67 P CA 1.362 64.633 63.100 0.286 0.000 0.803 67 P CB -0.045 31.775 31.700 0.200 0.000 0.782 68 G N -0.613 108.463 108.800 0.459 0.000 2.509 68 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.218 68 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.218 68 G C 1.029 175.949 174.900 0.034 0.000 1.124 68 G CA 0.411 45.605 45.100 0.156 0.000 0.776 68 G HN 0.201 nan 8.290 nan 0.000 0.547 69 M N 0.239 119.873 119.600 0.056 0.000 2.673 69 M HA 0.401 4.879 4.480 -0.003 0.000 0.334 69 M C 1.445 177.483 176.300 -0.436 0.000 1.211 69 M CA -0.399 54.822 55.300 -0.133 0.000 0.962 69 M CB 0.814 33.368 32.600 -0.077 0.000 1.343 69 M HN 0.077 nan 8.290 nan 0.000 0.511 70 L N 0.991 122.127 121.223 -0.145 0.000 2.089 70 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 70 L C 1.897 178.664 176.870 -0.171 0.000 1.079 70 L CA 2.126 56.916 54.840 -0.083 0.000 0.758 70 L CB -0.275 41.845 42.059 0.102 0.000 0.891 70 L HN 0.445 nan 8.230 nan 0.000 0.433 71 E N -0.817 119.301 120.200 -0.137 0.000 2.265 71 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 71 E C 1.792 178.319 176.600 -0.122 0.000 0.996 71 E CA 1.048 57.394 56.400 -0.089 0.000 0.832 71 E CB -0.054 29.613 29.700 -0.055 0.000 0.756 71 E HN 0.567 nan 8.360 nan 0.000 0.491 72 K N 0.005 120.251 120.400 -0.256 0.000 2.379 72 K HA 0.046 4.364 4.320 -0.003 0.000 0.194 72 K C 0.056 176.611 176.600 -0.075 0.000 1.031 72 K CA 0.102 56.279 56.287 -0.182 0.000 1.037 72 K CB 0.338 32.725 32.500 -0.187 0.000 0.824 72 K HN 0.101 nan 8.250 nan 0.000 0.516 73 H N 0.758 119.855 119.070 0.045 0.000 2.668 73 H HA 0.184 4.738 4.556 -0.003 0.000 0.303 73 H C 0.376 175.749 175.328 0.076 0.000 1.074 73 H CA -0.558 55.526 56.048 0.061 0.000 1.406 73 H CB 0.989 30.809 29.762 0.097 0.000 1.442 73 H HN 0.072 nan 8.280 nan 0.000 0.482 74 S N 1.489 117.304 115.700 0.191 0.000 2.751 74 S HA 0.219 4.687 4.470 -0.003 0.000 0.310 74 S C 0.601 175.293 174.600 0.152 0.000 1.128 74 S CA -0.876 57.406 58.200 0.138 0.000 0.931 74 S CB 1.762 65.010 63.200 0.081 0.000 1.177 74 S HN 0.349 nan 8.310 nan 0.000 0.530 75 D N 0.587 121.070 120.400 0.138 0.000 2.218 75 D HA -0.051 4.587 4.640 -0.003 0.000 0.204 75 D C 1.940 178.306 176.300 0.110 0.000 0.976 75 D CA 0.753 54.845 54.000 0.152 0.000 0.853 75 D CB -0.395 40.483 40.800 0.129 0.000 0.939 75 D HN 0.306 nan 8.370 nan 0.000 0.481 76 V N 0.685 120.648 119.914 0.082 0.000 2.427 76 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 76 V C 2.445 178.575 176.094 0.059 0.000 1.051 76 V CA 1.468 63.805 62.300 0.061 0.000 1.048 76 V CB -0.443 31.404 31.823 0.040 0.000 0.666 76 V HN 0.143 nan 8.190 nan 0.000 0.456 77 S N 0.119 115.856 115.700 0.061 0.000 2.370 77 S HA -0.141 4.327 4.470 -0.003 0.000 0.226 77 S C 1.899 176.549 174.600 0.083 0.000 1.033 77 S CA 1.520 59.742 58.200 0.035 0.000 1.011 77 S CB -0.343 62.893 63.200 0.060 0.000 0.852 77 S HN 0.465 nan 8.310 nan 0.000 0.457 78 L N 1.004 122.285 121.223 0.096 0.000 2.109 78 L HA -0.065 4.273 4.340 -0.003 0.000 0.207 78 L C 2.701 179.629 176.870 0.097 0.000 1.086 78 L CA 1.172 56.066 54.840 0.091 0.000 0.760 78 L CB -0.378 41.726 42.059 0.076 0.000 0.910 78 L HN 0.378 nan 8.230 nan 0.000 0.437 79 E N -0.035 120.222 120.200 0.094 0.000 2.106 79 E HA -0.251 4.097 4.350 -0.003 0.000 0.192 79 E C 2.125 178.783 176.600 0.096 0.000 0.984 79 E CA 1.037 57.488 56.400 0.086 0.000 0.806 79 E CB 0.100 29.845 29.700 0.074 0.000 0.750 79 E HN 0.524 nan 8.360 nan 0.000 0.458 80 Q N 0.126 119.997 119.800 0.117 0.000 2.124 80 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 80 Q C 2.328 178.475 176.000 0.245 0.000 0.977 80 Q CA 1.176 57.077 55.803 0.163 0.000 0.850 80 Q CB -0.120 28.708 28.738 0.149 0.000 0.901 80 Q HN 0.271 nan 8.270 nan 0.000 0.429 81 L N 0.971 122.379 121.223 0.308 0.000 2.017 81 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 81 L C 2.413 179.278 176.870 -0.010 0.000 1.073 81 L CA 1.902 56.852 54.840 0.185 0.000 0.745 81 L CB -0.718 41.454 42.059 0.189 0.000 0.894 81 L HN 0.208 nan 8.230 nan 0.000 0.432 82 Q N -0.356 119.465 119.800 0.035 0.000 2.050 82 Q HA -0.265 4.073 4.340 -0.003 0.000 0.202 82 Q C 2.170 178.140 176.000 -0.051 0.000 0.980 82 Q CA 2.297 58.113 55.803 0.021 0.000 0.840 82 Q CB -0.256 28.548 28.738 0.110 0.000 0.898 82 Q HN 0.726 nan 8.270 nan 0.000 0.424 83 Q N -0.358 119.443 119.800 0.001 0.000 2.124 83 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 83 Q C 2.059 178.015 176.000 -0.074 0.000 0.977 83 Q CA 1.404 57.199 55.803 -0.013 0.000 0.850 83 Q CB -0.165 28.588 28.738 0.026 0.000 0.901 83 Q HN 0.467 nan 8.270 nan 0.000 0.429 84 A N 0.968 123.741 122.820 -0.079 0.000 1.877 84 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 84 A C 2.073 179.513 177.584 -0.241 0.000 1.186 84 A CA 1.060 53.020 52.037 -0.128 0.000 0.620 84 A CB -0.687 18.226 19.000 -0.144 0.000 0.822 84 A HN 0.279 nan 8.150 nan 0.000 0.443 85 L N -0.763 120.240 121.223 -0.367 0.000 2.046 85 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 85 L C 2.657 179.087 176.870 -0.734 0.000 1.077 85 L CA 1.783 56.262 54.840 -0.602 0.000 0.747 85 L CB -0.555 40.987 42.059 -0.861 0.000 0.896 85 L HN 0.510 nan 8.230 nan 0.000 0.432 86 E N 0.961 120.780 120.200 -0.635 0.000 2.118 86 E HA -0.234 4.114 4.350 -0.003 0.000 0.195 86 E C 2.144 178.679 176.600 -0.109 0.000 0.992 86 E CA 1.496 57.748 56.400 -0.247 0.000 0.804 86 E CB -0.024 29.669 29.700 -0.011 0.000 0.741 86 E HN 0.269 nan 8.360 nan 0.000 0.458 87 R N 0.303 120.729 120.500 -0.123 0.000 2.276 87 R HA 0.093 4.431 4.340 -0.003 0.000 0.203 87 R C -0.052 176.201 176.300 -0.078 0.000 1.017 87 R CA 0.671 56.728 56.100 -0.071 0.000 1.010 87 R CB -0.446 29.819 30.300 -0.058 0.000 0.900 87 R HN 0.185 nan 8.270 nan 0.000 0.469 88 R N -1.016 119.409 120.500 -0.125 0.000 2.788 88 R HA -0.155 4.183 4.340 -0.003 0.000 0.258 88 R C -2.270 173.984 176.300 -0.075 0.000 0.895 88 R CA -0.030 56.007 56.100 -0.104 0.000 0.702 88 R CB -1.715 28.553 30.300 -0.054 0.000 1.661 88 R HN 0.077 nan 8.270 nan 0.000 0.520 89 P HA -0.237 nan 4.420 nan 0.000 0.219 89 P C 1.112 178.376 177.300 -0.060 0.000 1.144 89 P CA 2.726 65.782 63.100 -0.073 0.000 0.806 89 P CB 0.100 31.748 31.700 -0.087 0.000 0.771 90 A N -2.511 120.280 122.820 -0.048 0.000 2.169 90 A HA -0.308 4.010 4.320 -0.003 0.000 0.222 90 A C 1.432 179.011 177.584 -0.008 0.000 0.622 90 A CA 1.509 53.531 52.037 -0.026 0.000 1.238 90 A CB -2.204 16.779 19.000 -0.029 0.000 1.378 90 A HN 0.304 nan 8.150 nan 0.000 0.701 91 K N 0.219 120.588 120.400 -0.051 0.000 2.458 91 K HA 0.404 4.722 4.320 -0.003 0.000 0.194 91 K C -0.138 176.468 176.600 0.010 0.000 1.024 91 K CA 0.517 56.768 56.287 -0.061 0.000 1.108 91 K CB 0.418 32.724 32.500 -0.322 0.000 0.846 91 K HN 0.376 nan 8.250 nan 0.000 0.518 92 V N 2.225 122.129 119.914 -0.017 0.000 2.432 92 V HA -0.000 4.118 4.120 -0.003 0.000 0.271 92 V C 0.899 177.001 176.094 0.013 0.000 1.046 92 V CA -0.020 62.261 62.300 -0.032 0.000 0.945 92 V CB 1.317 33.089 31.823 -0.085 0.000 0.992 92 V HN 0.113 nan 8.190 nan 0.000 0.471 93 V N 2.425 122.355 119.914 0.027 0.000 3.528 93 V HA 0.838 4.956 4.120 -0.003 0.000 0.294 93 V C 0.387 176.563 176.094 0.136 0.000 1.404 93 V CA 0.570 62.915 62.300 0.075 0.000 1.065 93 V CB 0.052 31.912 31.823 0.061 0.000 0.904 93 V HN 0.899 nan 8.190 nan 0.000 0.435 94 A N -0.696 122.170 122.820 0.078 0.000 2.586 94 A HA 0.738 5.056 4.320 -0.003 0.000 0.291 94 A C -1.205 176.401 177.584 0.038 0.000 1.062 94 A CA -0.351 51.758 52.037 0.121 0.000 0.666 94 A CB 1.566 20.724 19.000 0.264 0.000 1.281 94 A HN 0.368 nan 8.150 nan 0.000 0.421 95 V N 1.333 121.277 119.914 0.050 0.000 2.368 95 V HA 0.661 4.779 4.120 -0.003 0.000 0.266 95 V C 0.675 176.795 176.094 0.044 0.000 1.045 95 V CA 0.939 63.246 62.300 0.011 0.000 0.899 95 V CB 0.623 32.461 31.823 0.024 0.000 1.006 95 V HN 1.578 nan 8.190 nan 0.000 0.470 96 G N 3.475 112.286 108.800 0.018 0.000 2.667 96 G HA2 0.620 4.578 3.960 -0.003 0.000 0.294 96 G HA3 0.620 4.578 3.960 -0.003 0.000 0.294 96 G C -0.753 174.185 174.900 0.064 0.000 1.467 96 G CA -0.438 44.696 45.100 0.057 0.000 0.852 96 G HN 0.627 nan 8.290 nan 0.000 0.521 97 E N -0.476 119.790 120.200 0.111 0.000 6.874 97 E HA -0.136 4.212 4.350 -0.003 0.000 0.189 97 E C -0.425 176.234 176.600 0.098 0.000 1.005 97 E CA 0.355 56.850 56.400 0.158 0.000 1.559 97 E CB -1.093 28.773 29.700 0.278 0.000 0.926 97 E HN 1.056 nan 8.360 nan 0.000 0.305 98 I N -0.069 120.546 120.570 0.075 0.000 3.108 98 I HA 1.015 5.184 4.170 -0.003 0.000 0.312 98 I C 0.640 176.789 176.117 0.054 0.000 1.095 98 I CA -0.017 61.306 61.300 0.039 0.000 1.000 98 I CB 2.479 40.498 38.000 0.032 0.000 1.229 98 I HN 0.516 nan 8.210 nan 0.000 0.454 99 G N 2.326 111.160 108.800 0.057 0.000 2.356 99 G HA2 0.290 4.248 3.960 -0.003 0.000 0.266 99 G HA3 0.290 4.248 3.960 -0.003 0.000 0.266 99 G C -1.951 173.044 174.900 0.157 0.000 1.312 99 G CA -0.878 44.291 45.100 0.114 0.000 0.922 99 G HN 0.735 nan 8.290 nan 0.000 0.480 100 L N 0.119 121.491 121.223 0.247 0.000 2.350 100 L HA 0.815 5.153 4.340 -0.003 0.000 0.260 100 L C -1.447 175.640 176.870 0.361 0.000 1.015 100 L CA -0.909 54.129 54.840 0.329 0.000 0.821 100 L CB 2.589 44.902 42.059 0.422 0.000 1.370 100 L HN 0.638 nan 8.230 nan 0.000 0.416 101 D N 1.637 122.243 120.400 0.342 0.000 2.738 101 D HA 0.240 4.878 4.640 -0.003 0.000 0.218 101 D C -0.632 175.769 176.300 0.168 0.000 1.345 101 D CA -0.314 53.854 54.000 0.280 0.000 0.943 101 D CB 2.066 43.101 40.800 0.391 0.000 1.514 101 D HN 0.442 nan 8.370 nan 0.000 0.585 102 L N 3.549 124.789 121.223 0.028 0.000 2.653 102 L HA 0.259 4.597 4.340 -0.003 0.000 0.232 102 L C 0.595 177.460 176.870 -0.009 0.000 1.169 102 L CA -0.285 54.492 54.840 -0.106 0.000 0.951 102 L CB -0.200 41.672 42.059 -0.311 0.000 1.181 102 L HN 0.273 nan 8.230 nan 0.000 0.460 103 F N 1.018 120.954 119.950 -0.023 0.000 2.429 103 F HA 0.545 5.070 4.527 -0.003 0.000 0.348 103 F C 0.890 176.688 175.800 -0.003 0.000 1.109 103 F CA 0.472 58.463 58.000 -0.014 0.000 1.232 103 F CB 0.746 39.755 39.000 0.016 0.000 1.157 103 F HN 0.050 nan 8.300 nan 0.000 0.564 104 G N 4.856 113.196 108.800 -0.766 0.000 2.539 104 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.686 104 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.686 104 G C -0.313 174.419 174.900 -0.280 0.000 1.258 104 G CA -0.464 44.381 45.100 -0.425 0.000 0.846 104 G HN 0.542 nan 8.290 nan 0.000 0.647 105 D N -0.382 119.902 120.400 -0.194 0.000 2.224 105 D HA 0.091 4.729 4.640 -0.003 0.000 0.205 105 D C 0.751 177.005 176.300 -0.078 0.000 0.965 105 D CA 1.929 55.852 54.000 -0.130 0.000 0.852 105 D CB 0.342 41.085 40.800 -0.094 0.000 0.947 105 D HN 0.483 nan 8.370 nan 0.000 0.494 106 D N -0.907 119.462 120.400 -0.052 0.000 2.472 106 D HA 0.108 4.746 4.640 -0.003 0.000 0.248 106 D C -1.953 174.360 176.300 0.021 0.000 1.271 106 D CA -1.257 52.737 54.000 -0.011 0.000 0.888 106 D CB 1.243 42.044 40.800 0.001 0.000 1.337 106 D HN -0.117 nan 8.370 nan 0.000 0.526 107 P HA -0.071 nan 4.420 nan 0.000 0.234 107 P C -0.325 177.068 177.300 0.155 0.000 1.167 107 P CA 0.369 63.524 63.100 0.091 0.000 0.763 107 P CB 0.237 31.977 31.700 0.066 0.000 0.835 108 Q N -2.011 117.873 119.800 0.139 0.000 2.452 108 Q HA -0.207 4.131 4.340 -0.003 0.000 0.318 108 Q C 0.455 176.595 176.000 0.234 0.000 1.386 108 Q CA -0.218 55.675 55.803 0.150 0.000 0.872 108 Q CB -2.115 26.690 28.738 0.111 0.000 1.151 108 Q HN 0.177 nan 8.270 nan 0.000 0.417 109 F N 1.057 121.050 119.950 0.071 0.000 2.161 109 F HA -0.213 4.312 4.527 -0.003 0.000 0.300 109 F C 2.061 177.925 175.800 0.107 0.000 1.089 109 F CA 2.150 60.203 58.000 0.090 0.000 1.282 109 F CB 0.226 39.273 39.000 0.079 0.000 1.010 109 F HN 0.228 nan 8.300 nan 0.000 0.485 110 E N -0.087 120.160 120.200 0.080 0.000 2.051 110 E HA -0.247 4.101 4.350 -0.003 0.000 0.192 110 E C 2.399 179.024 176.600 0.041 0.000 0.991 110 E CA 1.196 57.594 56.400 -0.003 0.000 0.799 110 E CB -0.539 29.187 29.700 0.043 0.000 0.748 110 E HN 0.407 nan 8.360 nan 0.000 0.449 111 R N 0.969 121.520 120.500 0.085 0.000 2.092 111 R HA -0.123 4.215 4.340 -0.003 0.000 0.231 111 R C 2.304 178.716 176.300 0.186 0.000 1.119 111 R CA 1.257 57.440 56.100 0.139 0.000 0.970 111 R CB 0.038 30.404 30.300 0.110 0.000 0.864 111 R HN 0.177 nan 8.270 nan 0.000 0.440 112 Q N 0.016 119.897 119.800 0.134 0.000 2.096 112 Q HA -0.238 4.100 4.340 -0.003 0.000 0.204 112 Q C 2.164 178.171 176.000 0.011 0.000 0.982 112 Q CA 1.945 57.824 55.803 0.126 0.000 0.850 112 Q CB -0.027 28.829 28.738 0.195 0.000 0.901 112 Q HN 0.550 nan 8.270 nan 0.000 0.422 113 Q N -0.761 118.965 119.800 -0.124 0.000 2.119 113 Q HA -0.187 4.151 4.340 -0.003 0.000 0.201 113 Q C 1.684 177.606 176.000 -0.130 0.000 0.972 113 Q CA 1.187 56.839 55.803 -0.251 0.000 0.847 113 Q CB -0.211 28.339 28.738 -0.313 0.000 0.903 113 Q HN 0.457 nan 8.270 nan 0.000 0.433 114 W N 1.070 122.292 121.300 -0.131 0.000 2.358 114 W HA -0.193 4.465 4.660 -0.003 0.000 0.303 114 W C 1.743 178.217 176.519 -0.075 0.000 1.208 114 W CA 0.998 58.293 57.345 -0.082 0.000 1.274 114 W CB -0.240 29.198 29.460 -0.036 0.000 1.138 114 W HN 0.146 nan 8.180 nan 0.000 0.515 115 L N 0.780 122.050 121.223 0.077 0.000 2.046 115 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 115 L C 2.363 179.101 176.870 -0.220 0.000 1.077 115 L CA 2.063 56.844 54.840 -0.099 0.000 0.747 115 L CB -1.509 40.641 42.059 0.152 0.000 0.896 115 L HN 0.197 nan 8.230 nan 0.000 0.432 116 L N -0.439 120.686 121.223 -0.164 0.000 2.012 116 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 116 L C 2.000 178.714 176.870 -0.261 0.000 1.073 116 L CA 2.014 56.749 54.840 -0.175 0.000 0.748 116 L CB -1.015 40.939 42.059 -0.175 0.000 0.891 116 L HN 0.285 nan 8.230 nan 0.000 0.431 117 D N -0.536 119.644 120.400 -0.367 0.000 2.178 117 D HA -0.147 4.491 4.640 -0.003 0.000 0.202 117 D C 2.117 178.152 176.300 -0.441 0.000 0.974 117 D CA 0.856 54.599 54.000 -0.428 0.000 0.841 117 D CB -0.020 40.511 40.800 -0.448 0.000 0.953 117 D HN 0.412 nan 8.370 nan 0.000 0.478 118 E N 0.624 120.485 120.200 -0.565 0.000 2.110 118 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 118 E C 2.038 178.468 176.600 -0.284 0.000 0.988 118 E CA 0.771 56.860 56.400 -0.518 0.000 0.804 118 E CB -0.142 29.106 29.700 -0.753 0.000 0.745 118 E HN 0.521 nan 8.360 nan 0.000 0.458 119 Q N -0.134 119.528 119.800 -0.231 0.000 2.187 119 Q HA 0.060 4.398 4.340 -0.003 0.000 0.199 119 Q C 2.409 178.360 176.000 -0.081 0.000 0.957 119 Q CA 0.366 56.098 55.803 -0.118 0.000 0.857 119 Q CB 0.105 28.791 28.738 -0.086 0.000 0.929 119 Q HN 0.240 nan 8.270 nan 0.000 0.453 120 L N 0.650 121.803 121.223 -0.116 0.000 2.093 120 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 120 L C 2.169 178.997 176.870 -0.070 0.000 1.085 120 L CA 1.179 55.980 54.840 -0.066 0.000 0.755 120 L CB -0.270 41.740 42.059 -0.082 0.000 0.904 120 L HN 0.162 nan 8.230 nan 0.000 0.435 121 K N 0.111 120.433 120.400 -0.130 0.000 2.097 121 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 121 K C 2.091 178.661 176.600 -0.049 0.000 1.049 121 K CA 1.077 57.303 56.287 -0.102 0.000 0.933 121 K CB -0.124 32.294 32.500 -0.136 0.000 0.717 121 K HN 0.261 nan 8.250 nan 0.000 0.442 122 L N 0.411 121.624 121.223 -0.016 0.000 2.093 122 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 122 L C 2.564 179.515 176.870 0.136 0.000 1.085 122 L CA 0.956 55.850 54.840 0.090 0.000 0.755 122 L CB -0.512 41.615 42.059 0.114 0.000 0.904 122 L HN 0.190 nan 8.230 nan 0.000 0.435 123 A N 0.107 122.971 122.820 0.073 0.000 1.933 123 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 123 A C 2.315 179.933 177.584 0.055 0.000 1.175 123 A CA 1.695 53.780 52.037 0.080 0.000 0.628 123 A CB -0.305 18.732 19.000 0.062 0.000 0.814 123 A HN 0.301 nan 8.150 nan 0.000 0.444 124 K N -0.863 119.548 120.400 0.018 0.000 2.057 124 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 124 K C 2.381 178.946 176.600 -0.059 0.000 1.050 124 K CA 1.412 57.694 56.287 -0.009 0.000 0.935 124 K CB -0.169 32.325 32.500 -0.010 0.000 0.715 124 K HN 0.475 nan 8.250 nan 0.000 0.439 125 R N -0.003 120.426 120.500 -0.119 0.000 2.081 125 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 125 R C 1.155 177.195 176.300 -0.434 0.000 1.131 125 R CA 1.604 57.519 56.100 -0.308 0.000 0.960 125 R CB -0.064 29.964 30.300 -0.454 0.000 0.856 125 R HN 0.223 nan 8.270 nan 0.000 0.436 126 Y N 0.369 120.658 120.300 -0.018 0.000 2.468 126 Y HA 0.137 4.685 4.550 -0.004 0.000 0.268 126 Y C -0.202 175.688 175.900 -0.016 0.000 1.177 126 Y CA 0.065 58.154 58.100 -0.018 0.000 1.265 126 Y CB 0.211 38.657 38.460 -0.023 0.000 1.103 126 Y HN 0.182 nan 8.280 nan 0.000 0.522 127 D N 0.863 121.297 120.400 0.057 0.000 2.746 127 D HA -0.194 4.444 4.640 -0.003 0.000 0.241 127 D C -1.155 175.172 176.300 0.044 0.000 1.140 127 D CA 0.622 54.640 54.000 0.031 0.000 0.707 127 D CB -1.118 39.691 40.800 0.015 0.000 1.034 127 D HN 0.292 nan 8.370 nan 0.000 0.423 128 L N 0.282 121.538 121.223 0.056 0.000 2.354 128 L HA 0.698 5.036 4.340 -0.003 0.000 0.264 128 L C -1.909 174.983 176.870 0.036 0.000 1.008 128 L CA -1.917 52.953 54.840 0.051 0.000 0.819 128 L CB 2.287 44.388 42.059 0.071 0.000 1.339 128 L HN -0.086 nan 8.230 nan 0.000 0.420 129 P HA 0.255 nan 4.420 nan 0.000 0.276 129 P C -1.188 176.163 177.300 0.085 0.000 1.261 129 P CA -0.363 62.735 63.100 -0.004 0.000 0.800 129 P CB 1.580 33.205 31.700 -0.126 0.000 1.066 130 V N -2.108 117.875 119.914 0.115 0.000 2.715 130 V HA 0.588 4.706 4.120 -0.003 0.000 0.310 130 V C -0.137 176.081 176.094 0.207 0.000 1.054 130 V CA -1.035 61.359 62.300 0.158 0.000 0.928 130 V CB 1.692 33.607 31.823 0.154 0.000 1.007 130 V HN 0.314 nan 8.190 nan 0.000 0.437 131 I N 4.096 124.794 120.570 0.214 0.000 2.330 131 I HA 0.457 4.625 4.170 -0.003 0.000 0.289 131 I C -0.681 175.577 176.117 0.234 0.000 1.001 131 I CA -0.300 61.159 61.300 0.264 0.000 1.193 131 I CB 1.416 39.565 38.000 0.248 0.000 1.345 131 I HN 0.486 nan 8.210 nan 0.000 0.461 132 L N 6.070 127.430 121.223 0.228 0.000 2.325 132 L HA 0.454 4.792 4.340 -0.003 0.000 0.278 132 L C -0.472 176.564 176.870 0.277 0.000 1.023 132 L CA -0.761 54.188 54.840 0.182 0.000 0.811 132 L CB 1.582 43.661 42.059 0.034 0.000 1.249 132 L HN 0.511 nan 8.230 nan 0.000 0.431 133 H N 1.421 120.577 119.070 0.143 0.000 2.457 133 H HA 0.585 5.139 4.556 -0.003 0.000 0.335 133 H C -1.043 174.321 175.328 0.060 0.000 1.115 133 H CA -0.176 55.945 56.048 0.122 0.000 1.219 133 H CB 1.690 31.451 29.762 -0.003 0.000 1.471 133 H HN 0.483 nan 8.280 nan 0.000 0.491 134 S N 4.906 120.441 115.700 -0.274 0.000 2.720 134 S HA 0.339 4.807 4.470 -0.003 0.000 0.278 134 S C -1.592 172.863 174.600 -0.243 0.000 1.172 134 S CA -0.873 57.294 58.200 -0.055 0.000 1.019 134 S CB 0.407 63.761 63.200 0.256 0.000 1.049 134 S HN 0.805 nan 8.310 nan 0.000 0.483 135 R N 3.806 124.189 120.500 -0.195 0.000 2.468 135 R HA 0.466 4.804 4.340 -0.003 0.000 0.302 135 R C -0.116 176.075 176.300 -0.182 0.000 1.041 135 R CA -0.309 55.657 56.100 -0.224 0.000 0.899 135 R CB 0.258 30.491 30.300 -0.112 0.000 1.167 135 R HN 0.937 nan 8.270 nan 0.000 0.483 136 R N 1.146 121.448 120.500 -0.330 0.000 3.878 136 R HA -0.128 4.210 4.340 -0.003 0.000 0.330 136 R C -0.196 175.977 176.300 -0.211 0.000 1.186 136 R CA 1.574 57.517 56.100 -0.262 0.000 0.885 136 R CB -2.002 28.210 30.300 -0.146 0.000 1.377 136 R HN 0.819 nan 8.270 nan 0.000 0.523 137 T N -5.956 108.483 114.554 -0.192 0.000 3.337 137 T HA 0.197 4.545 4.350 -0.003 0.000 0.299 137 T C 0.854 175.664 174.700 0.182 0.000 0.998 137 T CA -0.296 61.829 62.100 0.042 0.000 0.948 137 T CB 0.029 69.013 68.868 0.194 0.000 1.170 137 T HN 0.411 nan 8.240 nan 0.000 0.508 138 H N 1.584 120.753 119.070 0.165 0.000 2.352 138 H HA -0.072 4.483 4.556 -0.003 0.000 0.299 138 H C 1.652 177.044 175.328 0.105 0.000 1.097 138 H CA 1.438 57.639 56.048 0.254 0.000 1.311 138 H CB 0.136 30.023 29.762 0.208 0.000 1.377 138 H HN 0.291 nan 8.280 nan 0.000 0.504 139 D N 0.658 121.153 120.400 0.159 0.000 2.097 139 D HA -0.121 4.517 4.640 -0.003 0.000 0.195 139 D C 2.086 178.444 176.300 0.097 0.000 0.989 139 D CA 0.872 54.909 54.000 0.061 0.000 0.827 139 D CB -0.048 40.777 40.800 0.043 0.000 0.966 139 D HN 0.172 nan 8.370 nan 0.000 0.456 140 K N 0.424 120.933 120.400 0.182 0.000 2.057 140 K HA -0.084 4.235 4.320 -0.003 0.000 0.207 140 K C 2.141 178.904 176.600 0.271 0.000 1.049 140 K CA 0.225 56.644 56.287 0.221 0.000 0.931 140 K CB -0.683 32.066 32.500 0.415 0.000 0.714 140 K HN 0.152 nan 8.250 nan 0.000 0.440 141 L N 1.155 122.586 121.223 0.347 0.000 2.046 141 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 141 L C 2.164 179.219 176.870 0.309 0.000 1.077 141 L CA 2.052 57.113 54.840 0.370 0.000 0.747 141 L CB -0.848 41.451 42.059 0.401 0.000 0.896 141 L HN 0.137 nan 8.230 nan 0.000 0.432 142 A N -0.574 122.408 122.820 0.270 0.000 1.940 142 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 142 A C 2.429 180.032 177.584 0.031 0.000 1.176 142 A CA 2.108 54.214 52.037 0.115 0.000 0.631 142 A CB -0.744 18.155 19.000 -0.168 0.000 0.814 142 A HN 0.637 nan 8.150 nan 0.000 0.446 143 M N -1.234 118.359 119.600 -0.011 0.000 2.108 143 M HA -0.199 4.279 4.480 -0.003 0.000 0.261 143 M C 2.097 178.298 176.300 -0.165 0.000 1.066 143 M CA 1.912 57.145 55.300 -0.113 0.000 1.107 143 M CB -0.481 32.012 32.600 -0.178 0.000 1.356 143 M HN 0.564 nan 8.290 nan 0.000 0.406 144 H N 0.466 119.548 119.070 0.020 0.000 2.357 144 H HA -0.064 4.490 4.556 -0.003 0.000 0.301 144 H C 2.197 177.534 175.328 0.015 0.000 1.082 144 H CA 1.791 57.858 56.048 0.031 0.000 1.342 144 H CB -0.533 29.327 29.762 0.163 0.000 1.389 144 H HN 0.438 nan 8.280 nan 0.000 0.511 145 L N 0.697 122.009 121.223 0.148 0.000 2.046 145 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 145 L C 2.724 179.646 176.870 0.087 0.000 1.077 145 L CA 1.322 56.219 54.840 0.095 0.000 0.747 145 L CB -0.408 41.585 42.059 -0.111 0.000 0.896 145 L HN 0.166 nan 8.230 nan 0.000 0.432 146 K N 0.583 121.001 120.400 0.030 0.000 2.032 146 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 146 K C 2.336 178.901 176.600 -0.058 0.000 1.048 146 K CA 1.460 57.752 56.287 0.009 0.000 0.927 146 K CB 0.005 32.493 32.500 -0.019 0.000 0.712 146 K HN 0.222 nan 8.250 nan 0.000 0.441 147 R N -0.609 119.778 120.500 -0.188 0.000 2.081 147 R HA -0.105 4.233 4.340 -0.003 0.000 0.235 147 R C 2.192 178.293 176.300 -0.332 0.000 1.131 147 R CA 1.422 57.322 56.100 -0.333 0.000 0.960 147 R CB -0.317 29.634 30.300 -0.583 0.000 0.856 147 R HN 0.417 nan 8.270 nan 0.000 0.436 148 H N -0.184 118.933 119.070 0.077 0.000 2.551 148 H HA -0.001 4.553 4.556 -0.003 0.000 0.266 148 H C -0.006 175.364 175.328 0.070 0.000 0.964 148 H CA 0.342 56.432 56.048 0.070 0.000 1.180 148 H CB -0.342 29.464 29.762 0.073 0.000 1.408 148 H HN 0.141 nan 8.280 nan 0.000 0.563 149 D N 0.744 121.227 120.400 0.139 0.000 3.003 149 D HA -0.194 4.444 4.640 -0.003 0.000 0.223 149 D C -0.997 175.370 176.300 0.111 0.000 1.204 149 D CA 0.031 54.101 54.000 0.116 0.000 0.828 149 D CB -1.253 39.586 40.800 0.066 0.000 0.918 149 D HN 0.073 nan 8.370 nan 0.000 0.401 150 L N 3.568 124.878 121.223 0.145 0.000 2.313 150 L HA 0.315 4.653 4.340 -0.003 0.000 0.282 150 L C -0.821 176.061 176.870 0.020 0.000 1.092 150 L CA -1.377 53.519 54.840 0.093 0.000 0.831 150 L CB 0.703 42.842 42.059 0.133 0.000 1.159 150 L HN 0.161 nan 8.230 nan 0.000 0.442 151 P HA -0.132 nan 4.420 nan 0.000 0.216 151 P C 0.961 178.216 177.300 -0.075 0.000 1.150 151 P CA 1.198 64.278 63.100 -0.033 0.000 0.843 151 P CB 0.227 31.913 31.700 -0.023 0.000 0.787 152 R N -0.818 119.636 120.500 -0.077 0.000 2.317 152 R HA 0.131 4.469 4.340 -0.003 0.000 0.208 152 R C 1.346 177.519 176.300 -0.213 0.000 0.914 152 R CA 0.995 57.021 56.100 -0.123 0.000 1.060 152 R CB -1.444 28.807 30.300 -0.082 0.000 1.015 152 R HN 0.331 nan 8.270 nan 0.000 0.498 153 T N -2.111 112.283 114.554 -0.266 0.000 9.189 153 T HA -0.307 4.041 4.350 -0.003 0.000 0.277 153 T C 0.921 175.402 174.700 -0.366 0.000 1.568 153 T CA 1.207 62.942 62.100 -0.607 0.000 1.600 153 T CB -1.262 66.896 68.868 -1.183 0.000 1.891 153 T HN 0.551 nan 8.240 nan 0.000 0.389 154 G N -0.277 108.234 108.800 -0.482 0.000 2.367 154 G HA2 0.511 4.469 3.960 -0.003 0.000 0.272 154 G HA3 0.511 4.469 3.960 -0.003 0.000 0.272 154 G C -1.141 173.770 174.900 0.018 0.000 1.271 154 G CA 0.151 45.198 45.100 -0.089 0.000 0.893 154 G HN 2.038 nan 8.290 nan 0.000 0.485 155 V N -0.196 119.800 119.914 0.137 0.000 2.709 155 V HA 0.711 4.829 4.120 -0.003 0.000 0.308 155 V C -0.752 175.397 176.094 0.091 0.000 1.062 155 V CA -0.741 61.629 62.300 0.116 0.000 0.901 155 V CB 1.789 33.706 31.823 0.157 0.000 1.003 155 V HN 0.973 nan 8.190 nan 0.000 0.425 156 V N 7.406 127.282 119.914 -0.063 0.000 2.339 156 V HA 0.303 4.421 4.120 -0.003 0.000 0.261 156 V C 0.236 176.309 176.094 -0.036 0.000 1.058 156 V CA -0.294 61.886 62.300 -0.201 0.000 0.897 156 V CB 0.275 31.712 31.823 -0.644 0.000 1.052 156 V HN 1.120 nan 8.190 nan 0.000 0.480 157 H N 3.343 122.400 119.070 -0.022 0.000 2.671 157 H HA 0.471 5.025 4.556 -0.003 0.000 0.372 157 H C 1.109 176.402 175.328 -0.060 0.000 1.227 157 H CA 0.276 56.292 56.048 -0.054 0.000 1.426 157 H CB 0.864 30.504 29.762 -0.204 0.000 1.480 157 H HN 0.820 nan 8.280 nan 0.000 0.611 158 G N 2.219 110.881 108.800 -0.230 0.000 2.390 158 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.299 158 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.299 158 G C -0.030 174.762 174.900 -0.180 0.000 1.002 158 G CA 0.451 45.413 45.100 -0.231 0.000 0.979 158 G HN 0.781 nan 8.290 nan 0.000 0.513 159 F N 1.170 121.022 119.950 -0.164 0.000 2.608 159 F HA 0.454 4.979 4.527 -0.003 0.000 0.380 159 F C 0.640 176.432 175.800 -0.014 0.000 1.083 159 F CA 0.742 58.684 58.000 -0.097 0.000 1.266 159 F CB 0.971 39.919 39.000 -0.087 0.000 1.076 159 F HN 0.215 nan 8.300 nan 0.000 0.574 160 S N 4.290 119.456 115.700 -0.889 0.000 2.619 160 S HA 0.814 5.282 4.470 -0.003 0.000 0.280 160 S C -0.417 173.703 174.600 -0.800 0.000 1.150 160 S CA 0.234 58.077 58.200 -0.595 0.000 0.978 160 S CB 0.835 63.879 63.200 -0.260 0.000 1.041 160 S HN 1.415 nan 8.310 nan 0.000 0.485 161 G N 2.233 110.706 108.800 -0.544 0.000 2.344 161 G HA2 0.378 4.336 3.960 -0.003 0.000 0.282 161 G HA3 0.378 4.336 3.960 -0.003 0.000 0.282 161 G C -0.634 174.350 174.900 0.140 0.000 1.281 161 G CA -0.009 44.980 45.100 -0.186 0.000 0.877 161 G HN 1.480 nan 8.290 nan 0.000 0.494 162 S N -0.734 115.105 115.700 0.233 0.000 2.652 162 S HA 0.500 4.968 4.470 -0.003 0.000 0.270 162 S C 1.413 176.151 174.600 0.230 0.000 1.243 162 S CA 0.199 58.516 58.200 0.195 0.000 0.999 162 S CB 1.575 64.845 63.200 0.117 0.000 0.973 162 S HN 1.514 nan 8.310 nan 0.000 0.544 163 L N 1.048 122.346 121.223 0.126 0.000 2.046 163 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 163 L C 2.772 179.656 176.870 0.023 0.000 1.077 163 L CA 2.006 56.886 54.840 0.067 0.000 0.747 163 L CB -1.200 40.883 42.059 0.039 0.000 0.896 163 L HN 0.976 nan 8.230 nan 0.000 0.432 164 Q N -0.405 119.409 119.800 0.023 0.000 2.135 164 Q HA -0.264 4.074 4.340 -0.003 0.000 0.204 164 Q C 2.085 178.050 176.000 -0.057 0.000 0.981 164 Q CA 2.127 57.920 55.803 -0.017 0.000 0.856 164 Q CB -0.168 28.563 28.738 -0.012 0.000 0.902 164 Q HN 0.718 nan 8.270 nan 0.000 0.425 165 Q N -0.337 119.460 119.800 -0.004 0.000 2.079 165 Q HA -0.078 4.260 4.340 -0.003 0.000 0.200 165 Q C 2.111 177.969 176.000 -0.236 0.000 0.974 165 Q CA 1.447 57.193 55.803 -0.095 0.000 0.840 165 Q CB -0.158 28.673 28.738 0.154 0.000 0.898 165 Q HN 0.476 nan 8.270 nan 0.000 0.430 166 A N 1.463 124.192 122.820 -0.152 0.000 1.877 166 A HA -0.232 4.086 4.320 -0.003 0.000 0.216 166 A C 1.851 179.317 177.584 -0.196 0.000 1.186 166 A CA 1.520 53.305 52.037 -0.421 0.000 0.620 166 A CB -0.450 18.179 19.000 -0.618 0.000 0.822 166 A HN 0.325 nan 8.150 nan 0.000 0.443 167 E N -0.800 119.319 120.200 -0.135 0.000 2.110 167 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 167 E C 2.271 178.827 176.600 -0.074 0.000 0.988 167 E CA 1.149 57.501 56.400 -0.081 0.000 0.804 167 E CB -0.202 29.464 29.700 -0.058 0.000 0.745 167 E HN 0.602 nan 8.360 nan 0.000 0.458 168 R N 0.185 120.600 120.500 -0.142 0.000 2.096 168 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 168 R C 1.966 178.214 176.300 -0.087 0.000 1.127 168 R CA 1.207 57.212 56.100 -0.157 0.000 0.968 168 R CB -0.108 30.029 30.300 -0.272 0.000 0.861 168 R HN 0.081 nan 8.270 nan 0.000 0.440 169 F N -0.004 119.917 119.950 -0.049 0.000 2.146 169 F HA -0.123 4.402 4.527 -0.004 0.000 0.298 169 F C 2.314 178.151 175.800 0.061 0.000 1.096 169 F CA 0.797 58.788 58.000 -0.015 0.000 1.275 169 F CB -0.735 38.210 39.000 -0.092 0.000 1.008 169 F HN -0.175 nan 8.300 nan 0.000 0.480 170 V N -0.309 119.709 119.914 0.173 0.000 2.407 170 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 170 V C 2.133 178.272 176.094 0.075 0.000 1.055 170 V CA 1.813 64.166 62.300 0.088 0.000 1.049 170 V CB -0.776 31.053 31.823 0.010 0.000 0.662 170 V HN 0.358 nan 8.190 nan 0.000 0.455 171 Q N -0.613 119.223 119.800 0.060 0.000 2.291 171 Q HA -0.010 4.328 4.340 -0.003 0.000 0.205 171 Q C 1.943 177.988 176.000 0.076 0.000 0.970 171 Q CA 0.951 56.780 55.803 0.042 0.000 0.876 171 Q CB -0.074 28.672 28.738 0.013 0.000 0.935 171 Q HN 0.548 nan 8.270 nan 0.000 0.455 172 L N -0.987 120.330 121.223 0.156 0.000 2.591 172 L HA 0.152 4.490 4.340 -0.003 0.000 0.228 172 L C 1.015 178.005 176.870 0.201 0.000 1.133 172 L CA 0.386 55.364 54.840 0.229 0.000 0.880 172 L CB 0.142 42.415 42.059 0.357 0.000 1.033 172 L HN 0.407 nan 8.230 nan 0.000 0.450 173 G N -1.270 107.588 108.800 0.098 0.000 2.157 173 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.239 173 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.239 173 G C -0.050 174.708 174.900 -0.237 0.000 0.982 173 G CA -0.458 44.594 45.100 -0.081 0.000 0.650 173 G HN 0.241 nan 8.290 nan 0.000 0.527 174 Y N 0.212 120.514 120.300 0.002 0.000 2.307 174 Y HA 0.660 5.208 4.550 -0.003 0.000 0.324 174 Y C 0.941 176.805 175.900 -0.060 0.000 1.238 174 Y CA -0.381 57.697 58.100 -0.037 0.000 1.280 174 Y CB 0.951 39.388 38.460 -0.039 0.000 1.248 174 Y HN 0.031 nan 8.280 nan 0.000 0.508 175 K N 1.405 121.814 120.400 0.015 0.000 2.148 175 K HA 0.509 4.827 4.320 -0.003 0.000 0.239 175 K C -1.272 175.320 176.600 -0.013 0.000 1.018 175 K CA -0.406 55.872 56.287 -0.015 0.000 0.923 175 K CB 0.662 33.135 32.500 -0.045 0.000 1.117 175 K HN 0.379 nan 8.250 nan 0.000 0.477 176 I N 1.389 121.942 120.570 -0.029 0.000 2.418 176 I HA 0.298 4.466 4.170 -0.003 0.000 0.287 176 I C 0.226 176.360 176.117 0.029 0.000 1.008 176 I CA -0.748 60.517 61.300 -0.057 0.000 1.104 176 I CB 1.124 39.026 38.000 -0.163 0.000 1.264 176 I HN 0.584 nan 8.210 nan 0.000 0.438 177 G N 5.971 114.816 108.800 0.075 0.000 2.355 177 G HA2 0.457 4.415 3.960 -0.003 0.000 0.276 177 G HA3 0.457 4.415 3.960 -0.003 0.000 0.276 177 G C -0.407 174.563 174.900 0.118 0.000 1.198 177 G CA -0.194 44.976 45.100 0.117 0.000 0.876 177 G HN 0.345 nan 8.290 nan 0.000 0.478 178 V N 2.960 122.940 119.914 0.110 0.000 2.350 178 V HA 0.735 4.853 4.120 -0.003 0.000 0.276 178 V C 0.880 177.031 176.094 0.094 0.000 1.028 178 V CA 0.218 62.580 62.300 0.103 0.000 0.860 178 V CB 0.698 32.574 31.823 0.089 0.000 0.990 178 V HN 0.955 nan 8.190 nan 0.000 0.453 179 G N 2.849 111.705 108.800 0.094 0.000 3.243 179 G HA2 0.530 4.488 3.960 -0.003 0.000 0.248 179 G HA3 0.530 4.488 3.960 -0.003 0.000 0.248 179 G C 0.985 175.935 174.900 0.084 0.000 1.267 179 G CA 0.062 45.214 45.100 0.086 0.000 0.906 179 G HN 0.752 nan 8.290 nan 0.000 0.592 180 G N -0.641 108.217 108.800 0.097 0.000 2.516 180 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.221 180 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.221 180 G C 1.542 176.567 174.900 0.208 0.000 1.107 180 G CA 1.972 47.146 45.100 0.124 0.000 0.747 180 G HN 0.569 nan 8.290 nan 0.000 0.567 181 T N 1.712 116.377 114.554 0.186 0.000 2.803 181 T HA -0.189 4.159 4.350 -0.003 0.000 0.269 181 T C 2.184 177.007 174.700 0.205 0.000 1.052 181 T CA 1.406 63.630 62.100 0.207 0.000 1.136 181 T CB -0.214 68.710 68.868 0.094 0.000 0.864 181 T HN 0.528 nan 8.240 nan 0.000 0.467 182 I N 1.543 122.188 120.570 0.126 0.000 3.444 182 I HA 0.068 4.237 4.170 -0.003 0.000 0.287 182 I C 1.949 178.092 176.117 0.042 0.000 1.302 182 I CA 0.629 61.980 61.300 0.085 0.000 1.368 182 I CB -1.666 36.368 38.000 0.055 0.000 1.048 182 I HN 0.122 nan 8.210 nan 0.000 0.487 183 T N -2.954 111.600 114.554 -0.001 0.000 3.107 183 T HA 0.144 4.492 4.350 -0.003 0.000 0.249 183 T C 0.130 174.670 174.700 -0.266 0.000 1.096 183 T CA 0.241 62.246 62.100 -0.159 0.000 1.012 183 T CB -0.731 67.976 68.868 -0.268 0.000 0.977 183 T HN 0.343 nan 8.240 nan 0.000 0.527 184 Y N 2.335 122.653 120.300 0.030 0.000 2.915 184 Y HA 0.368 4.916 4.550 -0.003 0.000 0.350 184 Y C -1.623 174.288 175.900 0.018 0.000 1.061 184 Y CA -2.878 55.237 58.100 0.025 0.000 1.179 184 Y CB 1.325 39.797 38.460 0.021 0.000 1.180 184 Y HN 0.077 nan 8.280 nan 0.000 0.605 185 P HA -0.167 nan 4.420 nan 0.000 0.221 185 P C 0.693 178.040 177.300 0.080 0.000 1.145 185 P CA 1.373 64.522 63.100 0.082 0.000 0.795 185 P CB 0.390 32.118 31.700 0.047 0.000 0.775 186 R N -0.720 119.837 120.500 0.095 0.000 2.317 186 R HA 0.301 4.639 4.340 -0.003 0.000 0.208 186 R C 2.064 178.397 176.300 0.055 0.000 0.914 186 R CA 0.528 56.668 56.100 0.067 0.000 1.060 186 R CB -0.162 30.175 30.300 0.062 0.000 1.015 186 R HN 0.126 nan 8.270 nan 0.000 0.498 187 A N 0.677 123.539 122.820 0.070 0.000 2.095 187 A HA 0.105 4.423 4.320 -0.003 0.000 0.212 187 A C 0.798 178.383 177.584 0.001 0.000 1.162 187 A CA 0.779 52.823 52.037 0.012 0.000 0.753 187 A CB 0.288 19.261 19.000 -0.045 0.000 0.840 187 A HN 0.293 nan 8.150 nan 0.000 0.468 188 S N -2.447 113.269 115.700 0.027 0.000 2.669 188 S HA 0.408 4.876 4.470 -0.003 0.000 0.266 188 S C -0.991 173.631 174.600 0.038 0.000 1.149 188 S CA -0.677 57.534 58.200 0.018 0.000 0.842 188 S CB 0.427 63.627 63.200 0.000 0.000 1.160 188 S HN -0.103 nan 8.310 nan 0.000 0.487 189 K N 0.919 121.342 120.400 0.039 0.000 2.498 189 K HA 0.333 4.651 4.320 -0.003 0.000 0.207 189 K C 1.011 177.656 176.600 0.074 0.000 1.033 189 K CA 0.122 56.440 56.287 0.051 0.000 1.138 189 K CB -0.385 32.142 32.500 0.045 0.000 0.860 189 K HN 0.698 nan 8.250 nan 0.000 0.490 190 T N 0.968 115.571 114.554 0.081 0.000 2.833 190 T HA -0.090 4.258 4.350 -0.003 0.000 0.269 190 T C 1.839 176.610 174.700 0.118 0.000 1.054 190 T CA 1.125 63.301 62.100 0.126 0.000 1.135 190 T CB 0.043 68.977 68.868 0.110 0.000 0.869 190 T HN 0.304 nan 8.240 nan 0.000 0.466 191 R N 1.073 121.624 120.500 0.085 0.000 2.096 191 R HA -0.071 4.267 4.340 -0.003 0.000 0.235 191 R C 2.119 178.452 176.300 0.055 0.000 1.127 191 R CA 1.413 57.551 56.100 0.065 0.000 0.968 191 R CB -0.217 30.112 30.300 0.048 0.000 0.861 191 R HN 0.329 nan 8.270 nan 0.000 0.440 192 D N -0.012 120.421 120.400 0.055 0.000 2.178 192 D HA -0.095 4.544 4.640 -0.003 0.000 0.202 192 D C 1.924 178.253 176.300 0.048 0.000 0.974 192 D CA 0.927 54.953 54.000 0.044 0.000 0.841 192 D CB -0.013 40.811 40.800 0.040 0.000 0.953 192 D HN 0.022 nan 8.370 nan 0.000 0.478 193 V N 1.568 121.527 119.914 0.075 0.000 2.270 193 V HA -0.194 3.924 4.120 -0.003 0.000 0.245 193 V C 2.428 178.548 176.094 0.044 0.000 1.043 193 V CA 0.922 63.267 62.300 0.075 0.000 1.014 193 V CB -0.200 31.718 31.823 0.158 0.000 0.645 193 V HN 0.160 nan 8.190 nan 0.000 0.447 194 I N 0.825 121.433 120.570 0.064 0.000 2.361 194 I HA -0.192 3.976 4.170 -0.003 0.000 0.251 194 I C 2.611 178.740 176.117 0.020 0.000 1.133 194 I CA 1.823 63.147 61.300 0.040 0.000 1.413 194 I CB -1.667 36.370 38.000 0.062 0.000 1.073 194 I HN 0.316 nan 8.210 nan 0.000 0.424 195 A N 0.686 123.519 122.820 0.021 0.000 2.015 195 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 195 A C 2.266 179.853 177.584 0.006 0.000 1.163 195 A CA 1.249 53.291 52.037 0.010 0.000 0.646 195 A CB -0.302 18.704 19.000 0.010 0.000 0.806 195 A HN 0.421 nan 8.150 nan 0.000 0.448 196 K N -0.804 119.600 120.400 0.006 0.000 2.334 196 K HA 0.297 4.615 4.320 -0.003 0.000 0.195 196 K C 0.029 176.624 176.600 -0.008 0.000 1.045 196 K CA -0.212 56.075 56.287 0.000 0.000 1.004 196 K CB 0.013 32.515 32.500 0.003 0.000 0.837 196 K HN 0.366 nan 8.250 nan 0.000 0.510 197 L N 2.776 123.990 121.223 -0.015 0.000 2.483 197 L HA 0.090 4.428 4.340 -0.003 0.000 0.275 197 L C -2.137 174.724 176.870 -0.015 0.000 1.220 197 L CA -1.935 52.889 54.840 -0.026 0.000 0.833 197 L CB -0.268 41.763 42.059 -0.048 0.000 1.102 197 L HN -0.174 nan 8.230 nan 0.000 0.490 198 P HA -0.039 nan 4.420 nan 0.000 0.268 198 P C 0.404 177.702 177.300 -0.003 0.000 1.204 198 P CA -0.310 62.785 63.100 -0.008 0.000 0.768 198 P CB 0.626 32.320 31.700 -0.011 0.000 0.842 199 L N 4.331 125.557 121.223 0.005 0.000 2.127 199 L HA -0.179 4.159 4.340 -0.003 0.000 0.211 199 L C 1.988 178.868 176.870 0.018 0.000 1.089 199 L CA 2.006 56.857 54.840 0.017 0.000 0.757 199 L CB -1.371 40.702 42.059 0.024 0.000 0.899 199 L HN 0.439 nan 8.230 nan 0.000 0.434 200 A N -1.720 121.104 122.820 0.007 0.000 2.209 200 A HA -0.076 4.242 4.320 -0.003 0.000 0.212 200 A C 2.287 179.867 177.584 -0.005 0.000 1.158 200 A CA 1.168 53.207 52.037 0.002 0.000 0.742 200 A CB -0.696 18.300 19.000 -0.006 0.000 0.790 200 A HN 0.599 nan 8.150 nan 0.000 0.472 201 S N -0.916 114.780 115.700 -0.007 0.000 2.575 201 S HA 0.344 4.812 4.470 -0.003 0.000 0.215 201 S C 0.376 174.971 174.600 -0.008 0.000 0.966 201 S CA -0.408 57.782 58.200 -0.016 0.000 0.911 201 S CB -0.416 62.769 63.200 -0.025 0.000 0.780 201 S HN 0.337 nan 8.310 nan 0.000 0.514 202 L N 1.998 123.229 121.223 0.014 0.000 2.334 202 L HA 0.588 4.926 4.340 -0.003 0.000 0.277 202 L C -0.319 176.590 176.870 0.065 0.000 1.075 202 L CA -0.651 54.211 54.840 0.036 0.000 0.804 202 L CB 1.281 43.370 42.059 0.050 0.000 1.174 202 L HN 0.182 nan 8.230 nan 0.000 0.438 203 L N 3.000 124.274 121.223 0.084 0.000 2.354 203 L HA 0.536 4.874 4.340 -0.003 0.000 0.264 203 L C -0.782 176.164 176.870 0.126 0.000 1.008 203 L CA -0.874 54.038 54.840 0.119 0.000 0.819 203 L CB 2.585 44.737 42.059 0.154 0.000 1.339 203 L HN 0.373 nan 8.230 nan 0.000 0.420 204 L N 2.057 123.359 121.223 0.132 0.000 2.322 204 L HA 0.551 4.889 4.340 -0.003 0.000 0.279 204 L C -0.360 176.568 176.870 0.098 0.000 1.036 204 L CA 0.430 55.338 54.840 0.113 0.000 0.807 204 L CB 1.353 43.482 42.059 0.118 0.000 1.226 204 L HN 0.781 nan 8.230 nan 0.000 0.433 205 E N 0.612 120.862 120.200 0.083 0.000 2.442 205 E HA 0.404 4.752 4.350 -0.003 0.000 0.278 205 E C -1.020 175.624 176.600 0.073 0.000 1.082 205 E CA -0.071 56.383 56.400 0.090 0.000 0.861 205 E CB 1.256 31.045 29.700 0.149 0.000 1.462 205 E HN 0.469 nan 8.360 nan 0.000 0.458 206 T N -3.035 111.572 114.554 0.088 0.000 3.010 206 T HA 0.160 4.508 4.350 -0.003 0.000 0.252 206 T C 0.599 175.393 174.700 0.156 0.000 0.963 206 T CA 0.702 62.857 62.100 0.091 0.000 0.952 206 T CB -0.122 68.781 68.868 0.059 0.000 1.182 206 T HN 0.647 nan 8.240 nan 0.000 0.495 207 D N 1.640 122.168 120.400 0.214 0.000 3.012 207 D HA -0.140 4.498 4.640 -0.003 0.000 0.222 207 D C 0.293 176.777 176.300 0.306 0.000 1.167 207 D CA 0.718 54.922 54.000 0.340 0.000 0.854 207 D CB -1.514 39.484 40.800 0.330 0.000 1.107 207 D HN 0.990 nan 8.370 nan 0.000 0.421 208 A N 0.502 123.461 122.820 0.231 0.000 2.520 208 A HA 0.363 4.681 4.320 -0.003 0.000 0.235 208 A C -0.780 177.045 177.584 0.401 0.000 1.065 208 A CA -0.019 52.190 52.037 0.287 0.000 0.764 208 A CB 0.390 19.554 19.000 0.274 0.000 1.002 208 A HN 0.213 nan 8.150 nan 0.000 0.502 209 P HA 0.034 nan 4.420 nan 0.000 0.245 209 P C -0.385 177.005 177.300 0.149 0.000 1.212 209 P CA 0.341 63.605 63.100 0.273 0.000 0.774 209 P CB 0.175 31.949 31.700 0.124 0.000 0.999 210 D N 0.553 121.037 120.400 0.139 0.000 2.478 210 D HA 0.242 4.880 4.640 -0.003 0.000 0.269 210 D C 1.140 177.517 176.300 0.128 0.000 1.232 210 D CA -0.449 53.608 54.000 0.095 0.000 1.059 210 D CB 0.065 40.903 40.800 0.064 0.000 1.104 210 D HN -0.078 nan 8.370 nan 0.000 0.566 211 M N -0.967 118.695 119.600 0.104 0.000 2.253 211 M HA -0.148 4.330 4.480 -0.003 0.000 0.195 211 M C -2.287 174.109 176.300 0.160 0.000 0.512 211 M CA -0.049 55.324 55.300 0.122 0.000 0.442 211 M CB -1.580 31.101 32.600 0.135 0.000 1.189 211 M HN 0.170 nan 8.290 nan 0.000 0.923 212 P HA 0.212 nan 4.420 nan 0.000 0.266 212 P C -0.246 177.216 177.300 0.270 0.000 1.195 212 P CA -0.119 63.098 63.100 0.195 0.000 0.768 212 P CB 0.685 32.502 31.700 0.194 0.000 0.838 213 L N 2.548 123.879 121.223 0.181 0.000 2.466 213 L HA 0.199 4.537 4.340 -0.003 0.000 0.257 213 L C 1.321 178.236 176.870 0.075 0.000 1.189 213 L CA -0.122 54.772 54.840 0.090 0.000 0.813 213 L CB -0.666 41.375 42.059 -0.030 0.000 1.118 213 L HN 0.395 nan 8.230 nan 0.000 0.471 214 N N 1.119 119.532 118.700 -0.478 0.000 2.411 214 N HA 0.154 4.892 4.740 -0.003 0.000 0.265 214 N C 0.860 176.344 175.510 -0.042 0.000 1.266 214 N CA 1.298 54.038 53.050 -0.516 0.000 0.889 214 N CB 0.445 38.463 38.487 -0.782 0.000 1.069 214 N HN 0.732 nan 8.380 nan 0.000 0.476 215 G N 2.767 111.553 108.800 -0.023 0.000 2.176 215 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.232 215 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.232 215 G C 0.254 174.859 174.900 -0.492 0.000 0.986 215 G CA 0.065 45.037 45.100 -0.214 0.000 0.643 215 G HN 0.537 nan 8.290 nan 0.000 0.522 216 F N 1.346 121.306 119.950 0.016 0.000 2.775 216 F HA 0.392 4.917 4.527 -0.003 0.000 0.313 216 F C 1.175 177.008 175.800 0.056 0.000 1.121 216 F CA -0.512 57.507 58.000 0.032 0.000 1.206 216 F CB 0.555 39.572 39.000 0.028 0.000 1.052 216 F HN 0.137 nan 8.300 nan 0.000 0.524 217 Q N -0.020 119.884 119.800 0.173 0.000 2.454 217 Q HA 0.444 4.782 4.340 -0.003 0.000 0.247 217 Q C 1.351 177.404 176.000 0.089 0.000 1.028 217 Q CA 0.980 56.871 55.803 0.145 0.000 0.910 217 Q CB 0.691 29.511 28.738 0.136 0.000 1.276 217 Q HN 0.486 nan 8.270 nan 0.000 0.489 218 G N 0.289 109.132 108.800 0.072 0.000 2.194 218 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.236 218 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.236 218 G C -0.242 174.686 174.900 0.046 0.000 0.987 218 G CA 0.379 45.506 45.100 0.045 0.000 0.635 218 G HN 0.640 nan 8.290 nan 0.000 0.520 219 Q N -0.137 119.704 119.800 0.069 0.000 2.462 219 Q HA 0.704 5.042 4.340 -0.003 0.000 0.285 219 Q C -3.075 172.966 176.000 0.068 0.000 1.035 219 Q CA -2.046 53.793 55.803 0.060 0.000 0.799 219 Q CB 2.313 31.097 28.738 0.077 0.000 1.452 219 Q HN 0.161 nan 8.270 nan 0.000 0.404 220 P HA 0.009 nan 4.420 nan 0.000 0.269 220 P C -0.805 176.552 177.300 0.094 0.000 1.209 220 P CA -0.147 62.974 63.100 0.034 0.000 0.776 220 P CB 0.494 32.157 31.700 -0.062 0.000 0.876 221 N N 2.261 121.041 118.700 0.133 0.000 2.467 221 N HA 0.188 4.926 4.740 -0.003 0.000 0.262 221 N C -0.253 175.417 175.510 0.267 0.000 1.234 221 N CA -0.086 53.056 53.050 0.154 0.000 0.952 221 N CB 0.436 39.013 38.487 0.151 0.000 1.158 221 N HN 0.306 nan 8.380 nan 0.000 0.463 222 R N 1.254 121.884 120.500 0.216 0.000 2.771 222 R HA 0.332 4.670 4.340 -0.003 0.000 0.274 222 R C -1.730 174.632 176.300 0.102 0.000 0.987 222 R CA -1.567 54.718 56.100 0.307 0.000 0.908 222 R CB 2.029 32.498 30.300 0.282 0.000 1.213 222 R HN 0.449 nan 8.270 nan 0.000 0.468 223 P HA -0.234 nan 4.420 nan 0.000 0.219 223 P C 0.623 177.899 177.300 -0.040 0.000 1.146 223 P CA 1.414 64.482 63.100 -0.053 0.000 0.808 223 P CB 0.282 31.898 31.700 -0.140 0.000 0.779 224 E N 0.317 120.510 120.200 -0.011 0.000 2.333 224 E HA -0.191 4.157 4.350 -0.003 0.000 0.198 224 E C 1.599 178.150 176.600 -0.081 0.000 1.007 224 E CA 0.821 57.207 56.400 -0.023 0.000 0.845 224 E CB -0.888 28.818 29.700 0.010 0.000 0.766 224 E HN 0.304 nan 8.360 nan 0.000 0.507 225 Q N 0.365 120.106 119.800 -0.098 0.000 2.500 225 Q HA 0.067 4.405 4.340 -0.003 0.000 0.213 225 Q C 1.991 177.895 176.000 -0.161 0.000 0.974 225 Q CA 0.983 56.687 55.803 -0.166 0.000 0.918 225 Q CB -0.133 28.497 28.738 -0.180 0.000 0.980 225 Q HN 0.465 nan 8.270 nan 0.000 0.505 226 A N 0.972 123.700 122.820 -0.154 0.000 1.972 226 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 226 A C 2.312 179.650 177.584 -0.410 0.000 1.169 226 A CA 1.577 53.491 52.037 -0.206 0.000 0.635 226 A CB -0.432 18.467 19.000 -0.169 0.000 0.810 226 A HN 0.365 nan 8.150 nan 0.000 0.446 227 A N -0.516 122.015 122.820 -0.482 0.000 1.972 227 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 227 A C 2.241 179.676 177.584 -0.249 0.000 1.169 227 A CA 1.654 53.306 52.037 -0.642 0.000 0.635 227 A CB -0.426 18.441 19.000 -0.223 0.000 0.810 227 A HN 0.544 nan 8.150 nan 0.000 0.446 228 R N -0.596 119.801 120.500 -0.173 0.000 2.073 228 R HA -0.031 4.307 4.340 -0.003 0.000 0.229 228 R C 1.947 178.193 176.300 -0.090 0.000 1.120 228 R CA 1.344 57.380 56.100 -0.107 0.000 0.967 228 R CB -0.281 29.924 30.300 -0.159 0.000 0.862 228 R HN 0.314 nan 8.270 nan 0.000 0.436 229 V N 0.995 120.846 119.914 -0.105 0.000 2.332 229 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 229 V C 2.001 178.074 176.094 -0.036 0.000 1.055 229 V CA 1.961 64.225 62.300 -0.059 0.000 1.038 229 V CB -0.654 31.146 31.823 -0.039 0.000 0.651 229 V HN 0.330 nan 8.190 nan 0.000 0.450 230 F N 1.582 121.402 119.950 -0.217 0.000 2.126 230 F HA -0.178 4.347 4.527 -0.004 0.000 0.299 230 F C 2.263 178.026 175.800 -0.061 0.000 1.096 230 F CA 1.473 59.378 58.000 -0.158 0.000 1.255 230 F CB -0.579 38.219 39.000 -0.336 0.000 0.997 230 F HN 0.074 nan 8.300 nan 0.000 0.479 231 A N -0.162 122.588 122.820 -0.117 0.000 1.902 231 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 231 A C 2.299 179.772 177.584 -0.185 0.000 1.181 231 A CA 2.029 53.971 52.037 -0.158 0.000 0.623 231 A CB -1.380 17.612 19.000 -0.013 0.000 0.818 231 A HN 0.289 nan 8.150 nan 0.000 0.443 232 V N -0.382 119.455 119.914 -0.128 0.000 2.427 232 V HA -0.193 3.925 4.120 -0.003 0.000 0.248 232 V C 2.454 178.475 176.094 -0.122 0.000 1.051 232 V CA 1.748 63.989 62.300 -0.099 0.000 1.048 232 V CB -0.726 31.058 31.823 -0.064 0.000 0.666 232 V HN 0.587 nan 8.190 nan 0.000 0.456 233 L N -0.013 121.117 121.223 -0.155 0.000 2.083 233 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 233 L C 2.339 179.087 176.870 -0.203 0.000 1.083 233 L CA 2.040 56.795 54.840 -0.142 0.000 0.752 233 L CB -0.832 41.160 42.059 -0.112 0.000 0.899 233 L HN 0.355 nan 8.230 nan 0.000 0.433 234 C N -0.297 118.790 119.300 -0.356 0.000 2.422 234 C HA -0.113 4.345 4.460 -0.003 0.000 0.279 234 C C 2.511 177.406 174.990 -0.158 0.000 1.305 234 C CA 0.839 59.672 59.018 -0.308 0.000 1.757 234 C CB -1.018 26.472 27.740 -0.417 0.000 1.962 234 C HN 0.586 nan 8.230 nan 0.000 0.499 235 E N 0.490 120.612 120.200 -0.130 0.000 2.208 235 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 235 E C 1.948 178.516 176.600 -0.054 0.000 0.988 235 E CA 0.837 57.193 56.400 -0.075 0.000 0.828 235 E CB -0.061 29.604 29.700 -0.059 0.000 0.763 235 E HN 0.645 nan 8.360 nan 0.000 0.478 236 L N 0.352 121.541 121.223 -0.057 0.000 2.209 236 L HA 0.019 4.357 4.340 -0.003 0.000 0.207 236 L C 1.099 177.952 176.870 -0.028 0.000 1.094 236 L CA 0.340 55.160 54.840 -0.032 0.000 0.790 236 L CB 0.024 42.070 42.059 -0.022 0.000 0.932 236 L HN -0.035 nan 8.230 nan 0.000 0.447 237 R N 0.030 120.504 120.500 -0.043 0.000 2.532 237 R HA 0.226 4.564 4.340 -0.003 0.000 0.272 237 R C 0.949 177.233 176.300 -0.026 0.000 1.032 237 R CA -0.510 55.572 56.100 -0.030 0.000 1.089 237 R CB 0.653 30.933 30.300 -0.033 0.000 1.098 237 R HN -0.040 nan 8.270 nan 0.000 0.526 238 R N 1.043 121.535 120.500 -0.014 0.000 2.140 238 R HA 0.038 4.376 4.340 -0.003 0.000 0.213 238 R C -0.026 176.270 176.300 -0.007 0.000 1.059 238 R CA 0.643 56.737 56.100 -0.010 0.000 1.000 238 R CB -0.110 30.187 30.300 -0.004 0.000 0.910 238 R HN 0.615 nan 8.270 nan 0.000 0.455 239 E N 1.499 121.698 120.200 -0.002 0.000 2.418 239 E HA 0.065 4.413 4.350 -0.003 0.000 0.261 239 E C -2.249 174.356 176.600 0.008 0.000 1.070 239 E CA -1.289 55.115 56.400 0.008 0.000 0.931 239 E CB -0.171 29.540 29.700 0.018 0.000 0.954 239 E HN 0.018 nan 8.360 nan 0.000 0.439 240 P HA -0.013 nan 4.420 nan 0.000 0.272 240 P C -0.048 177.285 177.300 0.054 0.000 1.223 240 P CA 0.002 63.119 63.100 0.027 0.000 0.784 240 P CB 0.791 32.510 31.700 0.031 0.000 0.923 241 A N 1.858 124.718 122.820 0.068 0.000 1.940 241 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 241 A C 1.682 179.434 177.584 0.280 0.000 1.176 241 A CA 2.157 54.292 52.037 0.163 0.000 0.631 241 A CB -1.419 17.687 19.000 0.177 0.000 0.814 241 A HN 0.515 nan 8.150 nan 0.000 0.446 242 D N -1.057 119.438 120.400 0.158 0.000 2.178 242 D HA -0.098 4.540 4.640 -0.003 0.000 0.202 242 D C 1.955 178.310 176.300 0.092 0.000 0.974 242 D CA 1.224 55.290 54.000 0.110 0.000 0.841 242 D CB -0.106 40.725 40.800 0.052 0.000 0.953 242 D HN 0.687 nan 8.370 nan 0.000 0.478 243 E N -0.034 120.218 120.200 0.087 0.000 2.107 243 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 243 E C 2.032 178.692 176.600 0.101 0.000 0.982 243 E CA 0.483 56.922 56.400 0.066 0.000 0.809 243 E CB 0.069 29.797 29.700 0.046 0.000 0.756 243 E HN 0.280 nan 8.360 nan 0.000 0.459 244 I N 1.005 121.671 120.570 0.159 0.000 2.202 244 I HA -0.236 3.932 4.170 -0.003 0.000 0.242 244 I C 2.646 178.953 176.117 0.317 0.000 1.091 244 I CA 1.007 62.441 61.300 0.223 0.000 1.368 244 I CB -0.378 37.756 38.000 0.223 0.000 1.058 244 I HN 0.121 nan 8.210 nan 0.000 0.410 245 A N 0.269 123.321 122.820 0.386 0.000 1.908 245 A HA -0.311 4.007 4.320 -0.003 0.000 0.218 245 A C 2.255 179.849 177.584 0.016 0.000 1.181 245 A CA 2.146 54.246 52.037 0.104 0.000 0.627 245 A CB -0.686 18.211 19.000 -0.171 0.000 0.818 245 A HN 0.422 nan 8.150 nan 0.000 0.445 246 Q N -0.258 119.553 119.800 0.020 0.000 2.167 246 Q HA 0.014 4.352 4.340 -0.003 0.000 0.202 246 Q C 1.999 178.006 176.000 0.011 0.000 0.970 246 Q CA 1.959 57.754 55.803 -0.013 0.000 0.855 246 Q CB -0.600 28.128 28.738 -0.017 0.000 0.911 246 Q HN 0.566 nan 8.270 nan 0.000 0.438 247 A N 0.026 122.875 122.820 0.047 0.000 1.873 247 A HA -0.110 4.208 4.320 -0.003 0.000 0.215 247 A C 2.088 179.708 177.584 0.061 0.000 1.186 247 A CA 1.350 53.415 52.037 0.048 0.000 0.616 247 A CB -0.770 18.265 19.000 0.059 0.000 0.823 247 A HN 0.438 nan 8.150 nan 0.000 0.442 248 L N -0.562 120.718 121.223 0.096 0.000 2.042 248 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 248 L C 2.584 179.503 176.870 0.082 0.000 1.076 248 L CA 1.169 56.074 54.840 0.109 0.000 0.749 248 L CB -0.599 41.558 42.059 0.164 0.000 0.893 248 L HN 0.373 nan 8.230 nan 0.000 0.432 249 L N -0.466 120.785 121.223 0.047 0.000 2.017 249 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 249 L C 2.396 179.299 176.870 0.055 0.000 1.073 249 L CA 1.078 55.936 54.840 0.031 0.000 0.745 249 L CB -0.636 41.405 42.059 -0.029 0.000 0.894 249 L HN 0.344 nan 8.230 nan 0.000 0.432 250 N N 0.146 118.861 118.700 0.025 0.000 2.120 250 N HA -0.155 4.583 4.740 -0.003 0.000 0.188 250 N C 1.600 177.160 175.510 0.083 0.000 1.024 250 N CA 1.108 54.172 53.050 0.025 0.000 0.852 250 N CB -0.541 37.936 38.487 -0.018 0.000 1.003 250 N HN 0.299 nan 8.380 nan 0.000 0.424 251 N N 0.252 118.989 118.700 0.061 0.000 2.084 251 N HA -0.077 4.661 4.740 -0.003 0.000 0.190 251 N C 1.626 177.167 175.510 0.051 0.000 1.030 251 N CA 1.269 54.344 53.050 0.042 0.000 0.849 251 N CB -0.873 37.637 38.487 0.037 0.000 1.012 251 N HN 0.243 nan 8.380 nan 0.000 0.423 252 T N 0.170 114.790 114.554 0.109 0.000 2.746 252 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 252 T C 1.738 176.543 174.700 0.176 0.000 1.039 252 T CA 0.989 63.201 62.100 0.187 0.000 1.142 252 T CB -0.471 68.506 68.868 0.182 0.000 0.866 252 T HN 0.328 nan 8.240 nan 0.000 0.444 253 Y N 1.825 122.136 120.300 0.018 0.000 2.200 253 Y HA -0.184 4.365 4.550 -0.003 0.000 0.290 253 Y C 2.623 178.505 175.900 -0.030 0.000 1.137 253 Y CA 1.549 59.644 58.100 -0.009 0.000 1.163 253 Y CB -0.527 37.917 38.460 -0.026 0.000 0.988 253 Y HN 0.109 nan 8.280 nan 0.000 0.518 254 T N 0.848 115.502 114.554 0.166 0.000 2.821 254 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 254 T C 1.677 176.305 174.700 -0.119 0.000 1.046 254 T CA 1.486 63.614 62.100 0.047 0.000 1.139 254 T CB -0.441 68.451 68.868 0.040 0.000 0.871 254 T HN 0.272 nan 8.240 nan 0.000 0.454 255 L N -0.243 120.853 121.223 -0.212 0.000 2.102 255 L HA 0.253 4.591 4.340 -0.003 0.000 0.202 255 L C 1.402 177.967 176.870 -0.509 0.000 1.076 255 L CA 1.726 56.297 54.840 -0.449 0.000 0.761 255 L CB -0.326 41.300 42.059 -0.722 0.000 0.921 255 L HN 0.171 nan 8.230 nan 0.000 0.444 256 F N -1.241 118.629 119.950 -0.133 0.000 2.694 256 F HA 0.280 4.805 4.527 -0.003 0.000 0.292 256 F C 1.058 176.711 175.800 -0.245 0.000 1.121 256 F CA 0.069 57.971 58.000 -0.163 0.000 1.352 256 F CB -0.355 38.547 39.000 -0.164 0.000 1.107 256 F HN 0.116 nan 8.300 nan 0.000 0.597 257 N N 0.537 119.115 118.700 -0.204 0.000 2.816 257 N HA -0.161 4.577 4.740 -0.003 0.000 0.247 257 N C -1.409 173.854 175.510 -0.412 0.000 1.100 257 N CA 0.218 52.967 53.050 -0.501 0.000 0.687 257 N CB -1.296 36.998 38.487 -0.323 0.000 1.003 257 N HN -0.035 nan 8.380 nan 0.000 0.554 258 V N 2.029 121.748 119.914 -0.326 0.000 2.313 258 V HA 0.478 4.596 4.120 -0.003 0.000 0.278 258 V C -1.353 174.665 176.094 -0.127 0.000 1.017 258 V CA -1.105 60.953 62.300 -0.402 0.000 0.823 258 V CB 1.494 32.975 31.823 -0.570 0.000 1.010 258 V HN 0.169 nan 8.190 nan 0.000 0.443 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.199 63.100 0.166 0.000 0.800 259 P CB 0.000 31.793 31.700 0.155 0.000 0.726