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 2qf0_1_G DATA FIRST_RESID 39 DATA SEQUENCE STDETPASYN LAVRRAAPAV VNVYNXXXXX XXXXXXEIRT LGSGVIXDQR DATA SEQUENCE GYIITNKHVI NDADQIIVAL QDGRVFEALL VGSDSLTDLA VLKINATGGL DATA SEQUENCE PTIPINARRV PHIGDVVLAI GNPYNLGQTI TQGIISATGR IGLNPTGRQN DATA SEQUENCE FLQTDASINH GNSGGALVNS LGELXGINTL SFDKXXXXXT PEGIGFAIPF DATA SEQUENCE QLATKIXDKL IR 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.596 174.600 -0.007 0.000 1.055 39 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 39 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 40 T N -2.324 112.227 114.554 -0.006 0.000 3.086 40 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 40 T C 0.428 175.123 174.700 -0.008 0.000 1.074 40 T CA 0.266 62.362 62.100 -0.007 0.000 0.988 40 T CB -0.032 68.833 68.868 -0.006 0.000 0.988 40 T HN 0.370 nan 8.240 nan 0.000 0.530 41 D N 1.447 121.842 120.400 -0.008 0.000 2.354 41 D HA 0.108 4.748 4.640 -0.000 0.000 0.209 41 D C 0.714 177.008 176.300 -0.010 0.000 1.015 41 D CA 0.225 54.220 54.000 -0.008 0.000 0.867 41 D CB 0.312 41.108 40.800 -0.007 0.000 0.933 41 D HN 0.645 nan 8.370 nan 0.000 0.520 42 E N 0.568 120.762 120.200 -0.011 0.000 2.410 42 E HA 0.161 4.511 4.350 -0.000 0.000 0.255 42 E C -0.158 176.432 176.600 -0.017 0.000 1.194 42 E CA 0.454 56.846 56.400 -0.014 0.000 0.955 42 E CB 0.731 30.423 29.700 -0.014 0.000 0.988 42 E HN -0.171 nan 8.360 nan 0.000 0.461 43 T N 2.388 116.929 114.554 -0.022 0.000 2.824 43 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 43 T C -2.272 172.406 174.700 -0.037 0.000 0.993 43 T CA -1.368 60.715 62.100 -0.028 0.000 0.967 43 T CB 1.293 70.144 68.868 -0.029 0.000 0.960 43 T HN 0.254 nan 8.240 nan 0.000 0.441 44 P HA 0.495 nan 4.420 nan 0.000 0.276 44 P C -0.749 176.500 177.300 -0.085 0.000 1.230 44 P CA -0.595 62.473 63.100 -0.054 0.000 0.776 44 P CB 0.396 32.069 31.700 -0.045 0.000 0.888 45 A N 2.231 124.989 122.820 -0.103 0.000 2.546 45 A HA 0.426 4.745 4.320 -0.000 0.000 0.243 45 A C 0.434 177.871 177.584 -0.245 0.000 1.063 45 A CA 0.513 52.445 52.037 -0.174 0.000 0.757 45 A CB -0.351 18.551 19.000 -0.163 0.000 0.991 45 A HN 0.495 nan 8.150 nan 0.000 0.503 46 S N 1.201 116.692 115.700 -0.348 0.000 2.535 46 S HA 0.537 5.007 4.470 -0.000 0.000 0.272 46 S C -0.798 173.554 174.600 -0.414 0.000 1.149 46 S CA -0.511 57.485 58.200 -0.340 0.000 0.888 46 S CB 0.626 63.740 63.200 -0.143 0.000 1.110 46 S HN 0.544 nan 8.310 nan 0.000 0.463 47 Y N 3.075 123.376 120.300 0.000 0.000 2.658 47 Y HA 0.339 4.889 4.550 -0.000 0.000 0.276 47 Y C 2.109 178.008 175.900 -0.001 0.000 1.167 47 Y CA -0.371 57.728 58.100 -0.001 0.000 1.230 47 Y CB 0.146 38.606 38.460 -0.001 0.000 1.144 47 Y HN 0.718 nan 8.280 nan 0.000 0.529 48 N N 0.958 119.702 118.700 0.074 0.000 2.272 48 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 48 N C 1.872 177.412 175.510 0.050 0.000 1.014 48 N CA 0.944 54.026 53.050 0.053 0.000 0.870 48 N CB 0.052 38.551 38.487 0.019 0.000 0.975 48 N HN 0.443 nan 8.380 nan 0.000 0.433 49 L N 1.474 122.727 121.223 0.050 0.000 2.017 49 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 49 L C 2.418 179.314 176.870 0.044 0.000 1.073 49 L CA 1.934 56.798 54.840 0.040 0.000 0.745 49 L CB -0.984 41.097 42.059 0.036 0.000 0.894 49 L HN 0.157 nan 8.230 nan 0.000 0.432 50 A N -1.153 121.707 122.820 0.066 0.000 1.940 50 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 50 A C 2.252 179.854 177.584 0.029 0.000 1.176 50 A CA 2.006 54.069 52.037 0.042 0.000 0.631 50 A CB -1.115 17.913 19.000 0.046 0.000 0.814 50 A HN 0.329 nan 8.150 nan 0.000 0.446 51 V N 0.321 120.261 119.914 0.044 0.000 2.237 51 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 51 V C 2.599 178.706 176.094 0.023 0.000 1.046 51 V CA 2.248 64.567 62.300 0.032 0.000 1.007 51 V CB -0.862 30.986 31.823 0.042 0.000 0.638 51 V HN 0.538 nan 8.190 nan 0.000 0.445 52 R N -0.234 120.280 120.500 0.023 0.000 2.159 52 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 52 R C 2.420 178.728 176.300 0.013 0.000 1.131 52 R CA 1.398 57.508 56.100 0.017 0.000 0.982 52 R CB -0.337 29.972 30.300 0.016 0.000 0.868 52 R HN 0.534 nan 8.270 nan 0.000 0.453 53 R N -0.398 120.108 120.500 0.010 0.000 2.090 53 R HA 0.105 4.445 4.340 -0.000 0.000 0.219 53 R C 2.149 178.449 176.300 -0.001 0.000 1.100 53 R CA 0.986 57.088 56.100 0.004 0.000 0.991 53 R CB 0.020 30.320 30.300 -0.000 0.000 0.893 53 R HN 0.132 nan 8.270 nan 0.000 0.443 54 A N 0.959 123.778 122.820 -0.002 0.000 1.901 54 A HA 0.195 4.515 4.320 -0.000 0.000 0.210 54 A C 2.280 179.864 177.584 -0.000 0.000 1.208 54 A CA 0.817 52.849 52.037 -0.007 0.000 0.644 54 A CB -0.533 18.457 19.000 -0.016 0.000 0.863 54 A HN 0.278 nan 8.150 nan 0.000 0.454 55 A N 0.740 123.563 122.820 0.005 0.000 1.958 55 A HA -0.118 4.201 4.320 -0.000 0.000 0.221 55 A C 0.060 177.652 177.584 0.014 0.000 1.178 55 A CA 2.186 54.229 52.037 0.009 0.000 0.642 55 A CB -1.831 17.177 19.000 0.014 0.000 0.816 55 A HN 0.443 nan 8.150 nan 0.000 0.453 56 P HA -0.069 nan 4.420 nan 0.000 0.221 56 P C 1.189 178.503 177.300 0.025 0.000 1.145 56 P CA 1.656 64.769 63.100 0.022 0.000 0.795 56 P CB -0.011 31.701 31.700 0.020 0.000 0.775 57 A N -1.443 121.387 122.820 0.017 0.000 2.308 57 A HA 0.151 4.470 4.320 -0.000 0.000 0.217 57 A C 0.697 178.290 177.584 0.015 0.000 1.216 57 A CA 0.199 52.245 52.037 0.016 0.000 0.864 57 A CB -0.238 18.767 19.000 0.009 0.000 0.902 57 A HN -0.004 nan 8.150 nan 0.000 0.499 58 V N 1.934 121.855 119.914 0.012 0.000 2.364 58 V HA 0.387 4.506 4.120 -0.000 0.000 0.272 58 V C 0.277 176.377 176.094 0.010 0.000 1.036 58 V CA -0.376 61.927 62.300 0.005 0.000 0.880 58 V CB 0.864 32.685 31.823 -0.003 0.000 0.991 58 V HN 0.345 nan 8.190 nan 0.000 0.460 59 V N 2.913 122.832 119.914 0.008 0.000 3.093 59 V HA 0.711 4.831 4.120 -0.000 0.000 0.320 59 V C -0.216 175.864 176.094 -0.023 0.000 1.093 59 V CA -1.043 61.268 62.300 0.019 0.000 1.016 59 V CB 2.120 33.972 31.823 0.049 0.000 1.096 59 V HN 0.700 nan 8.190 nan 0.000 0.452 60 N N 1.210 119.898 118.700 -0.019 0.000 2.426 60 N HA 0.578 5.318 4.740 -0.000 0.000 0.275 60 N C -0.769 174.619 175.510 -0.203 0.000 1.019 60 N CA -0.245 52.714 53.050 -0.150 0.000 0.941 60 N CB 1.596 40.021 38.487 -0.103 0.000 1.123 60 N HN 0.667 nan 8.380 nan 0.000 0.486 61 V N 3.314 123.027 119.914 -0.336 0.000 2.398 61 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 61 V C -0.845 175.010 176.094 -0.399 0.000 1.026 61 V CA -0.632 61.533 62.300 -0.226 0.000 0.868 61 V CB 0.204 31.947 31.823 -0.134 0.000 0.982 61 V HN 0.476 nan 8.190 nan 0.000 0.443 62 Y N 3.362 123.667 120.300 0.008 0.000 2.364 62 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 62 Y C 0.473 176.381 175.900 0.015 0.000 0.975 62 Y CA -0.504 57.603 58.100 0.012 0.000 1.089 62 Y CB 1.563 40.032 38.460 0.015 0.000 1.192 62 Y HN 0.612 nan 8.280 nan 0.000 0.454 76 I N 3.232 123.833 120.570 0.053 0.000 2.337 76 I HA 0.296 4.465 4.170 -0.000 0.000 0.285 76 I C 1.112 177.287 176.117 0.097 0.000 1.041 76 I CA -0.212 61.146 61.300 0.098 0.000 1.199 76 I CB 0.330 38.412 38.000 0.136 0.000 1.370 76 I HN 0.061 nan 8.210 nan 0.000 0.470 77 R N 3.175 123.728 120.500 0.088 0.000 2.092 77 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 77 R C -0.038 176.318 176.300 0.094 0.000 1.140 77 R CA 1.353 57.499 56.100 0.076 0.000 0.910 77 R CB -0.309 30.030 30.300 0.065 0.000 0.822 77 R HN 0.594 nan 8.270 nan 0.000 0.433 78 T N 1.079 115.697 114.554 0.106 0.000 2.993 78 T HA 0.412 4.762 4.350 -0.000 0.000 0.312 78 T C -0.944 173.812 174.700 0.093 0.000 1.115 78 T CA -0.816 61.364 62.100 0.134 0.000 1.027 78 T CB 1.943 70.899 68.868 0.146 0.000 1.116 78 T HN 0.085 nan 8.240 nan 0.000 0.464 79 L N 0.730 121.990 121.223 0.063 0.000 2.365 79 L HA 1.111 5.451 4.340 -0.000 0.000 0.267 79 L C 0.492 177.231 176.870 -0.219 0.000 1.033 79 L CA -0.432 54.337 54.840 -0.119 0.000 0.802 79 L CB 0.609 42.543 42.059 -0.208 0.000 1.267 79 L HN 0.836 nan 8.230 nan 0.000 0.457 80 G N -1.012 107.616 108.800 -0.287 0.000 2.650 80 G HA2 0.654 4.614 3.960 -0.000 0.000 0.310 80 G HA3 0.654 4.614 3.960 -0.000 0.000 0.310 80 G C -1.578 173.176 174.900 -0.244 0.000 1.270 80 G CA -0.435 44.511 45.100 -0.257 0.000 0.810 80 G HN 0.758 nan 8.290 nan 0.000 0.493 81 S N -1.895 113.702 115.700 -0.172 0.000 2.677 81 S HA 0.923 5.393 4.470 -0.000 0.000 0.304 81 S C -0.062 174.485 174.600 -0.088 0.000 1.108 81 S CA -0.029 58.094 58.200 -0.128 0.000 0.944 81 S CB 1.823 64.965 63.200 -0.098 0.000 1.127 81 S HN 1.473 nan 8.310 nan 0.000 0.511 82 G N -0.366 108.400 108.800 -0.057 0.000 2.684 82 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 82 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 82 G C -2.047 172.846 174.900 -0.011 0.000 1.425 82 G CA -0.531 44.550 45.100 -0.031 0.000 0.822 82 G HN 0.630 nan 8.290 nan 0.000 0.482 83 V N 1.362 121.277 119.914 0.002 0.000 2.524 83 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 83 V C 0.323 176.428 176.094 0.018 0.000 1.035 83 V CA -0.528 61.778 62.300 0.010 0.000 0.867 83 V CB 1.000 32.831 31.823 0.014 0.000 1.004 83 V HN 0.708 nan 8.190 nan 0.000 0.426 87 Q N 0.968 120.784 119.800 0.026 0.000 2.248 87 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 87 Q C 1.530 177.515 176.000 -0.025 0.000 0.984 87 Q CA 1.319 57.122 55.803 -0.001 0.000 0.875 87 Q CB -0.169 28.571 28.738 0.004 0.000 0.910 87 Q HN 0.493 nan 8.270 nan 0.000 0.433 88 R N -0.681 119.824 120.500 0.009 0.000 2.193 88 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 88 R C 1.289 177.460 176.300 -0.216 0.000 1.110 88 R CA 0.874 56.949 56.100 -0.041 0.000 0.988 88 R CB -0.000 30.367 30.300 0.112 0.000 0.871 88 R HN 0.461 nan 8.270 nan 0.000 0.458 89 G N -1.142 107.540 108.800 -0.196 0.000 2.159 89 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.170 89 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.170 89 G C -0.413 174.289 174.900 -0.331 0.000 1.007 89 G CA -0.693 44.227 45.100 -0.300 0.000 0.672 89 G HN 0.240 nan 8.290 nan 0.000 0.507 90 Y N 0.437 120.703 120.300 -0.056 0.000 2.359 90 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 90 Y C 1.174 177.054 175.900 -0.032 0.000 1.058 90 Y CA -0.222 57.854 58.100 -0.039 0.000 1.244 90 Y CB 0.669 39.113 38.460 -0.027 0.000 1.187 90 Y HN 0.127 nan 8.280 nan 0.000 0.510 91 I N 4.784 125.413 120.570 0.099 0.000 2.603 91 I HA 0.406 4.576 4.170 -0.000 0.000 0.300 91 I C -0.522 175.629 176.117 0.057 0.000 1.017 91 I CA -0.792 60.540 61.300 0.053 0.000 1.098 91 I CB 1.943 39.950 38.000 0.012 0.000 1.279 91 I HN 0.437 nan 8.210 nan 0.000 0.437 92 I N 3.613 124.206 120.570 0.039 0.000 2.493 92 I HA 0.503 4.673 4.170 -0.000 0.000 0.298 92 I C 0.064 176.184 176.117 0.005 0.000 0.998 92 I CA -0.094 61.222 61.300 0.027 0.000 1.137 92 I CB 2.150 40.169 38.000 0.033 0.000 1.310 92 I HN 0.580 nan 8.210 nan 0.000 0.445 93 T N 3.668 118.214 114.554 -0.012 0.000 2.645 93 T HA 0.322 4.672 4.350 -0.000 0.000 0.300 93 T C -1.295 173.361 174.700 -0.073 0.000 1.210 93 T CA -0.711 61.361 62.100 -0.046 0.000 1.034 93 T CB 1.408 70.237 68.868 -0.064 0.000 1.537 93 T HN 0.625 nan 8.240 nan 0.000 0.492 94 N N 1.521 120.125 118.700 -0.160 0.000 2.426 94 N HA 0.273 5.012 4.740 -0.000 0.000 0.275 94 N C 0.982 176.263 175.510 -0.383 0.000 1.019 94 N CA -0.506 52.370 53.050 -0.291 0.000 0.941 94 N CB 1.547 39.731 38.487 -0.506 0.000 1.123 94 N HN 0.528 nan 8.380 nan 0.000 0.486 95 K N 2.378 122.659 120.400 -0.200 0.000 2.034 95 K HA -0.266 4.053 4.320 -0.000 0.000 0.214 95 K C 1.807 178.339 176.600 -0.114 0.000 1.051 95 K CA 1.640 57.867 56.287 -0.099 0.000 0.931 95 K CB -0.126 32.379 32.500 0.008 0.000 0.715 95 K HN 0.697 nan 8.250 nan 0.000 0.446 96 H N -0.617 118.467 119.070 0.023 0.000 2.460 96 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 96 H C 1.952 177.295 175.328 0.024 0.000 1.103 96 H CA 1.375 57.438 56.048 0.025 0.000 1.292 96 H CB -0.736 29.043 29.762 0.029 0.000 1.376 96 H HN 0.094 nan 8.280 nan 0.000 0.531 97 V N 2.121 121.837 119.914 -0.330 0.000 2.307 97 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 97 V C 2.373 178.430 176.094 -0.062 0.000 1.045 97 V CA 1.897 64.106 62.300 -0.153 0.000 1.024 97 V CB -0.492 31.190 31.823 -0.234 0.000 0.651 97 V HN 0.477 nan 8.190 nan 0.000 0.449 98 I N -1.672 118.855 120.570 -0.071 0.000 3.861 98 I HA 0.293 4.463 4.170 -0.000 0.000 0.329 98 I C 0.469 176.587 176.117 0.003 0.000 1.321 98 I CA -0.483 60.804 61.300 -0.022 0.000 1.126 98 I CB -1.153 36.833 38.000 -0.023 0.000 1.018 98 I HN 0.045 nan 8.210 nan 0.000 0.407 99 N N 1.950 120.658 118.700 0.013 0.000 2.503 99 N HA 0.093 4.833 4.740 -0.000 0.000 0.267 99 N C 0.190 175.721 175.510 0.035 0.000 1.214 99 N CA 0.374 53.442 53.050 0.030 0.000 0.959 99 N CB 0.241 38.758 38.487 0.050 0.000 1.142 99 N HN 0.190 nan 8.380 nan 0.000 0.455 100 D N -1.112 119.307 120.400 0.032 0.000 2.911 100 D HA -0.204 4.436 4.640 -0.000 0.000 0.227 100 D C -0.996 175.323 176.300 0.032 0.000 1.164 100 D CA 0.748 54.767 54.000 0.032 0.000 0.782 100 D CB -1.042 39.779 40.800 0.036 0.000 1.094 100 D HN 0.522 nan 8.370 nan 0.000 0.425 101 A N 0.517 123.355 122.820 0.030 0.000 2.301 101 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 101 A C 1.114 178.716 177.584 0.030 0.000 1.185 101 A CA -0.281 51.776 52.037 0.033 0.000 0.830 101 A CB 1.278 20.297 19.000 0.031 0.000 1.112 101 A HN 0.090 nan 8.150 nan 0.000 0.508 102 D N 1.147 121.566 120.400 0.032 0.000 2.262 102 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 102 D C 0.324 176.642 176.300 0.029 0.000 0.964 102 D CA 0.876 54.892 54.000 0.027 0.000 0.875 102 D CB 0.391 41.207 40.800 0.025 0.000 0.996 102 D HN 0.676 nan 8.370 nan 0.000 0.497 103 Q N 0.655 120.476 119.800 0.036 0.000 2.263 103 Q HA 0.384 4.724 4.340 -0.000 0.000 0.266 103 Q C -1.484 174.549 176.000 0.055 0.000 1.002 103 Q CA -0.502 55.325 55.803 0.040 0.000 0.790 103 Q CB 1.739 30.498 28.738 0.035 0.000 1.272 103 Q HN 0.064 nan 8.270 nan 0.000 0.435 104 I N 5.047 125.651 120.570 0.056 0.000 2.312 104 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 104 I C -0.409 175.762 176.117 0.091 0.000 1.008 104 I CA -0.731 60.610 61.300 0.069 0.000 1.226 104 I CB 0.993 39.022 38.000 0.048 0.000 1.371 104 I HN 0.490 nan 8.210 nan 0.000 0.468 105 I N 7.355 128.006 120.570 0.136 0.000 2.412 105 I HA 0.395 4.565 4.170 -0.000 0.000 0.296 105 I C -0.028 176.221 176.117 0.219 0.000 0.987 105 I CA -0.804 60.594 61.300 0.164 0.000 1.180 105 I CB 1.835 39.923 38.000 0.146 0.000 1.340 105 I HN 0.130 nan 8.210 nan 0.000 0.455 106 V N 5.347 125.380 119.914 0.198 0.000 2.448 106 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 106 V C 0.134 176.359 176.094 0.219 0.000 1.025 106 V CA -0.608 61.809 62.300 0.196 0.000 0.859 106 V CB 1.715 33.641 31.823 0.172 0.000 0.988 106 V HN 0.883 nan 8.190 nan 0.000 0.431 107 A N 5.835 128.781 122.820 0.210 0.000 2.331 107 A HA 0.887 5.206 4.320 -0.000 0.000 0.320 107 A C -1.058 176.605 177.584 0.131 0.000 1.138 107 A CA -0.467 51.668 52.037 0.163 0.000 0.790 107 A CB 0.977 20.107 19.000 0.218 0.000 1.206 107 A HN 0.654 nan 8.150 nan 0.000 0.470 108 L N 1.225 122.514 121.223 0.111 0.000 2.399 108 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 108 L C 1.404 178.312 176.870 0.064 0.000 1.089 108 L CA -0.076 54.824 54.840 0.101 0.000 0.802 108 L CB 0.876 43.018 42.059 0.139 0.000 1.180 108 L HN 0.715 nan 8.230 nan 0.000 0.454 109 Q N 0.687 120.519 119.800 0.054 0.000 2.437 109 Q HA -0.127 4.213 4.340 -0.000 0.000 0.210 109 Q C 0.519 176.538 176.000 0.031 0.000 0.972 109 Q CA 0.773 56.600 55.803 0.040 0.000 0.903 109 Q CB -0.453 28.305 28.738 0.034 0.000 0.967 109 Q HN 0.779 nan 8.270 nan 0.000 0.486 110 D N -1.726 118.695 120.400 0.034 0.000 2.336 110 D HA 0.212 4.852 4.640 -0.000 0.000 0.228 110 D C 1.046 177.349 176.300 0.005 0.000 1.120 110 D CA 0.516 54.530 54.000 0.023 0.000 0.839 110 D CB 0.049 40.868 40.800 0.032 0.000 0.932 110 D HN 0.156 nan 8.370 nan 0.000 0.509 111 G N 0.157 108.955 108.800 -0.002 0.000 2.225 111 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 111 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 111 G C 0.388 175.241 174.900 -0.079 0.000 0.988 111 G CA -0.184 44.898 45.100 -0.030 0.000 0.625 111 G HN 0.445 nan 8.290 nan 0.000 0.527 112 R N -0.060 120.385 120.500 -0.092 0.000 2.438 112 R HA 0.516 4.856 4.340 -0.000 0.000 0.287 112 R C -0.417 175.678 176.300 -0.340 0.000 1.077 112 R CA -0.060 55.884 56.100 -0.260 0.000 1.034 112 R CB 1.478 31.645 30.300 -0.221 0.000 0.993 112 R HN 0.117 nan 8.270 nan 0.000 0.459 113 V N 4.927 124.511 119.914 -0.550 0.000 2.525 113 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 113 V C -0.789 174.968 176.094 -0.561 0.000 1.034 113 V CA -0.652 61.423 62.300 -0.375 0.000 0.863 113 V CB 1.208 32.915 31.823 -0.193 0.000 0.999 113 V HN 0.557 nan 8.190 nan 0.000 0.423 114 F N 1.190 121.148 119.950 0.013 0.000 2.639 114 F HA 0.596 5.123 4.527 -0.000 0.000 0.339 114 F C 0.347 176.152 175.800 0.009 0.000 1.071 114 F CA -0.909 57.093 58.000 0.003 0.000 0.994 114 F CB 1.448 40.444 39.000 -0.006 0.000 1.341 114 F HN 0.411 nan 8.300 nan 0.000 0.498 115 E N 1.034 121.368 120.200 0.224 0.000 2.151 115 E HA 0.659 5.009 4.350 -0.000 0.000 0.275 115 E C -1.355 175.308 176.600 0.104 0.000 0.936 115 E CA -0.685 55.788 56.400 0.122 0.000 0.777 115 E CB 1.430 31.177 29.700 0.079 0.000 1.108 115 E HN 0.719 nan 8.360 nan 0.000 0.401 116 A N 4.751 127.617 122.820 0.077 0.000 2.306 116 A HA 0.569 4.889 4.320 -0.000 0.000 0.330 116 A C -1.061 176.536 177.584 0.022 0.000 1.146 116 A CA -0.724 51.333 52.037 0.034 0.000 0.827 116 A CB 0.749 19.770 19.000 0.034 0.000 1.178 116 A HN 0.549 nan 8.150 nan 0.000 0.490 117 L N 1.593 122.817 121.223 0.002 0.000 2.329 117 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 117 L C -0.030 176.850 176.870 0.017 0.000 1.014 117 L CA -0.372 54.474 54.840 0.009 0.000 0.814 117 L CB 1.076 43.136 42.059 0.002 0.000 1.257 117 L HN 0.749 nan 8.230 nan 0.000 0.424 118 L N 2.878 124.115 121.223 0.023 0.000 2.433 118 L HA 0.110 4.450 4.340 -0.000 0.000 0.275 118 L C 0.908 177.802 176.870 0.040 0.000 1.128 118 L CA -0.039 54.818 54.840 0.028 0.000 0.875 118 L CB 1.112 43.184 42.059 0.022 0.000 1.171 118 L HN 0.470 nan 8.230 nan 0.000 0.463 119 V N 4.342 124.291 119.914 0.060 0.000 3.052 119 V HA 0.310 4.430 4.120 -0.000 0.000 0.254 119 V C 0.970 177.092 176.094 0.047 0.000 1.100 119 V CA 0.894 63.242 62.300 0.080 0.000 1.112 119 V CB -0.295 31.622 31.823 0.158 0.000 0.738 119 V HN 0.995 nan 8.190 nan 0.000 0.469 120 G N -1.332 107.489 108.800 0.034 0.000 2.339 120 G HA2 0.428 4.388 3.960 -0.000 0.000 0.302 120 G HA3 0.428 4.388 3.960 -0.000 0.000 0.302 120 G C -1.185 173.723 174.900 0.013 0.000 1.425 120 G CA -0.053 45.058 45.100 0.018 0.000 0.899 120 G HN 0.070 nan 8.290 nan 0.000 0.619 121 S N -1.040 114.665 115.700 0.008 0.000 2.661 121 S HA 0.799 5.269 4.470 -0.000 0.000 0.285 121 S C -1.706 172.897 174.600 0.004 0.000 1.138 121 S CA -0.661 57.543 58.200 0.007 0.000 0.855 121 S CB 2.330 65.536 63.200 0.010 0.000 1.136 121 S HN 0.872 nan 8.310 nan 0.000 0.484 122 D N -0.097 120.307 120.400 0.007 0.000 2.375 122 D HA 0.372 5.012 4.640 -0.000 0.000 0.241 122 D C 0.446 176.754 176.300 0.013 0.000 1.361 122 D CA -0.195 53.806 54.000 0.003 0.000 0.995 122 D CB 1.364 42.160 40.800 -0.005 0.000 1.312 122 D HN 0.282 nan 8.370 nan 0.000 0.576 123 S N 3.031 118.740 115.700 0.015 0.000 2.419 123 S HA -0.108 4.361 4.470 -0.000 0.000 0.233 123 S C 1.741 176.351 174.600 0.017 0.000 1.016 123 S CA 0.771 58.985 58.200 0.024 0.000 0.974 123 S CB -0.142 63.069 63.200 0.019 0.000 0.786 123 S HN 0.655 nan 8.310 nan 0.000 0.492 124 L N 1.070 122.294 121.223 0.000 0.000 2.093 124 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 124 L C 2.309 179.166 176.870 -0.022 0.000 1.085 124 L CA 1.823 56.654 54.840 -0.016 0.000 0.755 124 L CB -0.344 41.697 42.059 -0.029 0.000 0.904 124 L HN 0.594 nan 8.230 nan 0.000 0.435 125 T N -5.856 108.691 114.554 -0.012 0.000 3.054 125 T HA 0.090 4.440 4.350 -0.000 0.000 0.255 125 T C 0.800 175.530 174.700 0.051 0.000 1.035 125 T CA 0.389 62.482 62.100 -0.011 0.000 0.941 125 T CB 0.214 69.066 68.868 -0.028 0.000 1.026 125 T HN 0.366 nan 8.240 nan 0.000 0.533 126 D N 0.085 120.524 120.400 0.065 0.000 3.041 126 D HA -0.144 4.496 4.640 -0.000 0.000 0.220 126 D C -0.554 175.797 176.300 0.085 0.000 1.157 126 D CA 0.534 54.603 54.000 0.115 0.000 0.876 126 D CB -1.866 39.048 40.800 0.191 0.000 1.107 126 D HN 0.601 nan 8.370 nan 0.000 0.422 127 L N -0.404 120.846 121.223 0.044 0.000 2.331 127 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 127 L C 0.522 177.394 176.870 0.004 0.000 1.022 127 L CA -0.468 54.385 54.840 0.021 0.000 0.812 127 L CB 1.782 43.854 42.059 0.022 0.000 1.257 127 L HN 0.145 nan 8.230 nan 0.000 0.435 128 A N 2.144 124.959 122.820 -0.008 0.000 2.475 128 A HA 0.777 5.097 4.320 -0.000 0.000 0.301 128 A C -1.228 176.362 177.584 0.009 0.000 1.059 128 A CA -0.476 51.558 52.037 -0.004 0.000 0.710 128 A CB 1.991 20.979 19.000 -0.021 0.000 1.288 128 A HN 0.346 nan 8.150 nan 0.000 0.408 129 V N 3.166 123.096 119.914 0.026 0.000 2.384 129 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 129 V C -0.131 176.009 176.094 0.077 0.000 1.020 129 V CA -0.219 62.116 62.300 0.059 0.000 0.850 129 V CB 0.978 32.841 31.823 0.067 0.000 0.987 129 V HN 0.771 nan 8.190 nan 0.000 0.436 130 L N 3.687 124.952 121.223 0.071 0.000 2.365 130 L HA 0.774 5.113 4.340 -0.000 0.000 0.267 130 L C -0.332 176.554 176.870 0.026 0.000 1.033 130 L CA -0.985 53.881 54.840 0.043 0.000 0.802 130 L CB 1.692 43.760 42.059 0.015 0.000 1.267 130 L HN 0.471 nan 8.230 nan 0.000 0.457 131 K N 1.907 122.275 120.400 -0.054 0.000 2.535 131 K HA 0.604 4.924 4.320 -0.000 0.000 0.250 131 K C -1.367 175.114 176.600 -0.200 0.000 0.948 131 K CA -0.347 55.810 56.287 -0.216 0.000 0.796 131 K CB 1.430 33.786 32.500 -0.239 0.000 1.216 131 K HN 0.545 nan 8.250 nan 0.000 0.432 132 I N 0.374 120.772 120.570 -0.287 0.000 2.646 132 I HA 0.615 4.785 4.170 -0.000 0.000 0.299 132 I C -0.838 175.058 176.117 -0.369 0.000 1.036 132 I CA -0.917 60.202 61.300 -0.301 0.000 1.074 132 I CB 2.267 40.010 38.000 -0.429 0.000 1.258 132 I HN 0.333 nan 8.210 nan 0.000 0.430 133 N N 4.581 123.111 118.700 -0.284 0.000 2.457 133 N HA 0.601 5.341 4.740 -0.000 0.000 0.250 133 N C -0.877 174.486 175.510 -0.245 0.000 0.982 133 N CA -0.228 52.691 53.050 -0.219 0.000 0.941 133 N CB 1.987 40.416 38.487 -0.097 0.000 1.120 133 N HN 0.850 nan 8.380 nan 0.000 0.505 134 A N 1.642 124.290 122.820 -0.285 0.000 2.365 134 A HA 0.540 4.860 4.320 -0.000 0.000 0.318 134 A C 1.023 178.591 177.584 -0.027 0.000 1.091 134 A CA -0.505 51.422 52.037 -0.183 0.000 0.763 134 A CB 1.225 19.962 19.000 -0.438 0.000 1.248 134 A HN 0.466 nan 8.150 nan 0.000 0.442 135 T N 1.732 116.332 114.554 0.076 0.000 2.571 135 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 135 T C 1.442 176.168 174.700 0.043 0.000 1.100 135 T CA 1.669 63.802 62.100 0.055 0.000 1.199 135 T CB -0.585 68.327 68.868 0.073 0.000 0.870 135 T HN 1.084 nan 8.240 nan 0.000 0.399 136 G N 0.265 109.107 108.800 0.071 0.000 2.732 136 G HA2 0.411 4.371 3.960 -0.000 0.000 0.244 136 G HA3 0.411 4.371 3.960 -0.000 0.000 0.244 136 G C 0.422 175.343 174.900 0.035 0.000 1.226 136 G CA -0.172 44.961 45.100 0.055 0.000 0.860 136 G HN 0.574 nan 8.290 nan 0.000 0.583 137 G N -1.353 107.461 108.800 0.025 0.000 2.569 137 G HA2 0.451 4.411 3.960 -0.000 0.000 0.249 137 G HA3 0.451 4.411 3.960 -0.000 0.000 0.249 137 G C -0.274 174.634 174.900 0.013 0.000 1.216 137 G CA -0.601 44.505 45.100 0.009 0.000 0.845 137 G HN 0.548 nan 8.290 nan 0.000 0.568 138 L N 2.327 123.545 121.223 -0.008 0.000 2.325 138 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 138 L C -1.733 175.140 176.870 0.005 0.000 1.023 138 L CA -1.912 52.925 54.840 -0.006 0.000 0.811 138 L CB 2.460 44.485 42.059 -0.057 0.000 1.249 138 L HN 0.389 nan 8.230 nan 0.000 0.431 139 P HA 0.183 nan 4.420 nan 0.000 0.279 139 P C -0.912 176.394 177.300 0.010 0.000 1.239 139 P CA -0.258 62.852 63.100 0.016 0.000 0.789 139 P CB 1.181 32.896 31.700 0.025 0.000 0.933 140 T N 0.065 114.623 114.554 0.007 0.000 2.924 140 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 140 T C 0.043 174.744 174.700 0.001 0.000 1.045 140 T CA -0.973 61.130 62.100 0.006 0.000 1.015 140 T CB 1.158 70.031 68.868 0.008 0.000 1.103 140 T HN 0.216 nan 8.240 nan 0.000 0.496 141 I N 2.480 123.050 120.570 -0.001 0.000 2.416 141 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 141 I C -2.388 173.713 176.117 -0.027 0.000 1.051 141 I CA -2.375 58.917 61.300 -0.013 0.000 1.375 141 I CB 0.498 38.491 38.000 -0.012 0.000 1.407 141 I HN 0.478 nan 8.210 nan 0.000 0.516 142 P HA 0.229 nan 4.420 nan 0.000 0.266 142 P C -0.944 176.297 177.300 -0.098 0.000 1.215 142 P CA 0.370 63.437 63.100 -0.055 0.000 0.763 142 P CB 0.157 31.826 31.700 -0.053 0.000 0.806 143 I N 3.525 124.042 120.570 -0.088 0.000 2.406 143 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 143 I C 0.296 176.343 176.117 -0.117 0.000 0.999 143 I CA -0.553 60.666 61.300 -0.134 0.000 1.124 143 I CB 1.698 39.677 38.000 -0.035 0.000 1.289 143 I HN 0.233 nan 8.210 nan 0.000 0.441 144 N N 5.131 123.702 118.700 -0.216 0.000 2.706 144 N HA 0.325 5.065 4.740 -0.000 0.000 0.240 144 N C 0.575 176.102 175.510 0.028 0.000 1.039 144 N CA -0.139 52.851 53.050 -0.100 0.000 0.888 144 N CB 1.784 40.198 38.487 -0.121 0.000 1.128 144 N HN 0.773 nan 8.380 nan 0.000 0.512 145 A N 3.453 126.357 122.820 0.140 0.000 1.978 145 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 145 A C 1.887 179.592 177.584 0.201 0.000 1.170 145 A CA 1.258 53.447 52.037 0.254 0.000 0.636 145 A CB -0.069 19.016 19.000 0.141 0.000 0.810 145 A HN 0.707 nan 8.150 nan 0.000 0.448 146 R N -1.148 119.424 120.500 0.120 0.000 2.236 146 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 146 R C 0.930 177.291 176.300 0.101 0.000 1.036 146 R CA 0.283 56.437 56.100 0.090 0.000 1.001 146 R CB -0.184 30.149 30.300 0.056 0.000 0.896 146 R HN 0.292 nan 8.270 nan 0.000 0.464 147 R N 1.437 122.010 120.500 0.121 0.000 2.537 147 R HA 0.095 4.435 4.340 -0.000 0.000 0.280 147 R C -0.980 175.396 176.300 0.128 0.000 1.058 147 R CA 0.203 56.359 56.100 0.093 0.000 1.057 147 R CB 0.742 31.049 30.300 0.012 0.000 0.973 147 R HN -0.149 nan 8.270 nan 0.000 0.438 148 V N 8.221 128.139 119.914 0.007 0.000 2.378 148 V HA 0.372 4.491 4.120 -0.000 0.000 0.288 148 V C -2.149 173.686 176.094 -0.431 0.000 1.016 148 V CA -2.027 60.196 62.300 -0.130 0.000 0.840 148 V CB 1.845 33.598 31.823 -0.118 0.000 0.994 148 V HN 0.844 nan 8.190 nan 0.000 0.431 149 P HA 0.266 nan 4.420 nan 0.000 0.271 149 P C -0.813 176.248 177.300 -0.398 0.000 1.216 149 P CA 0.129 63.088 63.100 -0.236 0.000 0.771 149 P CB 0.283 31.965 31.700 -0.031 0.000 0.864 150 H N 1.776 120.868 119.070 0.037 0.000 2.637 150 H HA 0.358 4.914 4.556 -0.000 0.000 0.363 150 H C 0.355 175.693 175.328 0.018 0.000 1.131 150 H CA -0.813 55.251 56.048 0.026 0.000 1.183 150 H CB 1.284 31.058 29.762 0.022 0.000 1.637 150 H HN 0.297 nan 8.280 nan 0.000 0.531 151 I N 1.491 122.147 120.570 0.144 0.000 2.662 151 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 151 I C 1.286 177.442 176.117 0.066 0.000 1.161 151 I CA 1.311 62.657 61.300 0.077 0.000 1.415 151 I CB 0.334 38.369 38.000 0.059 0.000 1.385 151 I HN 1.036 nan 8.210 nan 0.000 0.552 152 G N 4.026 112.851 108.800 0.041 0.000 2.218 152 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 152 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 152 G C -0.046 174.870 174.900 0.028 0.000 0.994 152 G CA -0.567 44.550 45.100 0.029 0.000 0.637 152 G HN 0.574 nan 8.290 nan 0.000 0.505 153 D N 0.590 121.015 120.400 0.042 0.000 2.443 153 D HA 0.412 5.052 4.640 -0.000 0.000 0.239 153 D C 0.769 177.056 176.300 -0.022 0.000 1.136 153 D CA 0.077 54.094 54.000 0.029 0.000 0.879 153 D CB 1.532 42.358 40.800 0.044 0.000 1.195 153 D HN 0.169 nan 8.370 nan 0.000 0.443 154 V N 2.924 122.807 119.914 -0.052 0.000 2.530 154 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 154 V C 0.391 176.378 176.094 -0.179 0.000 1.048 154 V CA -0.256 61.958 62.300 -0.144 0.000 0.997 154 V CB 1.022 32.707 31.823 -0.230 0.000 0.987 154 V HN 0.400 nan 8.190 nan 0.000 0.477 155 V N 4.087 123.892 119.914 -0.182 0.000 3.102 155 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 155 V C -0.944 175.048 176.094 -0.169 0.000 1.135 155 V CA -0.987 61.222 62.300 -0.152 0.000 1.022 155 V CB 2.316 34.088 31.823 -0.086 0.000 1.056 155 V HN 0.589 nan 8.190 nan 0.000 0.436 156 L N 2.173 123.320 121.223 -0.126 0.000 2.410 156 L HA 0.870 5.210 4.340 -0.000 0.000 0.270 156 L C 0.141 176.977 176.870 -0.056 0.000 0.983 156 L CA -0.841 53.941 54.840 -0.096 0.000 0.822 156 L CB 1.920 43.928 42.059 -0.086 0.000 1.285 156 L HN 0.987 nan 8.230 nan 0.000 0.409 157 A N 4.788 127.583 122.820 -0.041 0.000 2.309 157 A HA 0.810 5.130 4.320 -0.000 0.000 0.298 157 A C -0.479 177.094 177.584 -0.020 0.000 1.165 157 A CA -0.305 51.716 52.037 -0.028 0.000 0.821 157 A CB 0.382 19.367 19.000 -0.025 0.000 1.102 157 A HN 0.669 nan 8.150 nan 0.000 0.500 158 I N 2.379 122.938 120.570 -0.018 0.000 2.418 158 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 158 I C 0.598 176.702 176.117 -0.023 0.000 1.008 158 I CA -0.166 61.125 61.300 -0.015 0.000 1.104 158 I CB 1.983 39.976 38.000 -0.011 0.000 1.264 158 I HN 0.829 nan 8.210 nan 0.000 0.438 159 G N 4.007 112.791 108.800 -0.027 0.000 2.570 159 G HA2 0.208 4.168 3.960 -0.000 0.000 0.310 159 G HA3 0.208 4.168 3.960 -0.000 0.000 0.310 159 G C -1.635 173.235 174.900 -0.050 0.000 1.266 159 G CA -0.430 44.641 45.100 -0.049 0.000 0.825 159 G HN 0.455 nan 8.290 nan 0.000 0.483 160 N N 1.489 120.136 118.700 -0.088 0.000 2.813 160 N HA 0.401 5.140 4.740 -0.000 0.000 0.282 160 N C -2.624 172.820 175.510 -0.109 0.000 1.748 160 N CA -1.584 51.418 53.050 -0.079 0.000 0.860 160 N CB 1.499 39.920 38.487 -0.110 0.000 1.204 160 N HN 0.242 nan 8.380 nan 0.000 0.490 161 P HA 0.022 nan 4.420 nan 0.000 0.268 161 P C -0.432 176.877 177.300 0.016 0.000 1.204 161 P CA 0.352 63.367 63.100 -0.142 0.000 0.768 161 P CB 0.244 31.929 31.700 -0.026 0.000 0.842 162 Y N 0.414 120.747 120.300 0.055 0.000 3.875 162 Y HA -0.307 4.243 4.550 -0.000 0.000 0.216 162 Y C 1.217 177.166 175.900 0.081 0.000 1.148 162 Y CA 1.034 59.202 58.100 0.113 0.000 1.629 162 Y CB -2.929 35.584 38.460 0.088 0.000 1.506 162 Y HN 0.495 nan 8.280 nan 0.000 0.629 163 N N -0.334 118.440 118.700 0.123 0.000 2.727 163 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 163 N C 0.305 175.893 175.510 0.130 0.000 1.048 163 N CA 1.318 54.440 53.050 0.120 0.000 0.714 163 N CB -1.014 37.576 38.487 0.172 0.000 0.959 163 N HN 0.723 nan 8.380 nan 0.000 0.544 164 L N -1.457 119.838 121.223 0.120 0.000 2.446 164 L HA 0.309 4.649 4.340 -0.000 0.000 0.219 164 L C 1.504 178.420 176.870 0.077 0.000 1.116 164 L CA 0.534 55.435 54.840 0.101 0.000 0.844 164 L CB -0.428 41.695 42.059 0.106 0.000 0.970 164 L HN 0.510 nan 8.230 nan 0.000 0.457 165 G N 0.172 109.013 108.800 0.069 0.000 2.497 165 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.686 165 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.686 165 G C -0.711 174.212 174.900 0.037 0.000 1.288 165 G CA -0.816 44.318 45.100 0.058 0.000 0.899 165 G HN 0.082 nan 8.290 nan 0.000 0.608 166 Q N -0.002 119.816 119.800 0.029 0.000 2.320 166 Q HA 0.352 4.692 4.340 -0.000 0.000 0.311 166 Q C 0.004 176.017 176.000 0.021 0.000 1.083 166 Q CA 1.166 56.980 55.803 0.017 0.000 1.001 166 Q CB 0.061 28.810 28.738 0.019 0.000 1.074 166 Q HN 0.585 nan 8.270 nan 0.000 0.379 167 T N 5.260 119.823 114.554 0.016 0.000 2.863 167 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 167 T C -0.702 174.007 174.700 0.015 0.000 1.009 167 T CA -0.645 61.469 62.100 0.023 0.000 0.989 167 T CB 0.838 69.725 68.868 0.032 0.000 1.004 167 T HN 0.425 nan 8.240 nan 0.000 0.455 168 I N 3.788 124.370 120.570 0.020 0.000 2.406 168 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 168 I C 0.555 176.682 176.117 0.017 0.000 0.999 168 I CA -0.735 60.574 61.300 0.015 0.000 1.124 168 I CB 1.311 39.325 38.000 0.024 0.000 1.289 168 I HN 0.738 nan 8.210 nan 0.000 0.441 169 T N 2.976 117.533 114.554 0.005 0.000 2.908 169 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 169 T C -0.532 174.156 174.700 -0.019 0.000 1.034 169 T CA -0.797 61.305 62.100 0.003 0.000 1.010 169 T CB 3.001 71.871 68.868 0.004 0.000 1.068 169 T HN 0.548 nan 8.240 nan 0.000 0.481 170 Q N 0.687 120.476 119.800 -0.019 0.000 2.377 170 Q HA 0.704 5.043 4.340 -0.000 0.000 0.271 170 Q C -0.570 175.397 176.000 -0.056 0.000 1.077 170 Q CA -0.565 55.202 55.803 -0.061 0.000 0.820 170 Q CB 1.828 30.535 28.738 -0.053 0.000 1.347 170 Q HN 1.159 nan 8.270 nan 0.000 0.444 171 G N 2.242 110.989 108.800 -0.088 0.000 2.604 171 G HA2 0.556 4.516 3.960 -0.000 0.000 0.242 171 G HA3 0.556 4.516 3.960 -0.000 0.000 0.242 171 G C -1.212 173.641 174.900 -0.079 0.000 1.208 171 G CA -0.153 44.908 45.100 -0.065 0.000 0.912 171 G HN 0.763 nan 8.290 nan 0.000 0.502 172 I N -2.110 118.424 120.570 -0.059 0.000 3.006 172 I HA 0.632 4.802 4.170 -0.000 0.000 0.306 172 I C -0.955 175.136 176.117 -0.043 0.000 1.250 172 I CA -1.352 59.919 61.300 -0.049 0.000 0.996 172 I CB 2.360 40.343 38.000 -0.028 0.000 1.261 172 I HN 0.422 nan 8.210 nan 0.000 0.442 173 I N 3.054 123.607 120.570 -0.027 0.000 2.581 173 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 173 I C 0.983 177.091 176.117 -0.014 0.000 1.129 173 I CA 0.454 61.743 61.300 -0.018 0.000 1.397 173 I CB 1.268 39.272 38.000 0.007 0.000 1.399 173 I HN 0.669 nan 8.210 nan 0.000 0.537 174 S N 4.869 120.549 115.700 -0.034 0.000 2.486 174 S HA 0.341 4.810 4.470 -0.000 0.000 0.220 174 S C 0.490 175.086 174.600 -0.007 0.000 1.011 174 S CA 0.158 58.340 58.200 -0.030 0.000 0.921 174 S CB 0.318 63.480 63.200 -0.063 0.000 0.785 174 S HN 0.799 nan 8.310 nan 0.000 0.517 175 A N 0.952 123.774 122.820 0.003 0.000 2.594 175 A HA 0.570 4.890 4.320 -0.000 0.000 0.296 175 A C -0.467 177.148 177.584 0.052 0.000 1.056 175 A CA -0.622 51.435 52.037 0.034 0.000 0.693 175 A CB 0.679 19.706 19.000 0.045 0.000 1.278 175 A HN 0.162 nan 8.150 nan 0.000 0.408 176 T N -0.593 113.996 114.554 0.059 0.000 3.444 176 T HA 0.644 4.994 4.350 -0.000 0.000 0.265 176 T C 0.543 175.280 174.700 0.062 0.000 1.537 176 T CA 0.440 62.576 62.100 0.060 0.000 1.530 176 T CB -0.278 68.612 68.868 0.038 0.000 0.958 176 T HN 2.678 nan 8.240 nan 0.000 0.684 177 G N 1.894 110.751 108.800 0.095 0.000 2.663 177 G HA2 0.134 4.094 3.960 -0.000 0.000 0.686 177 G HA3 0.134 4.094 3.960 -0.000 0.000 0.686 177 G C -1.290 173.653 174.900 0.073 0.000 1.288 177 G CA -1.327 43.822 45.100 0.081 0.000 0.836 177 G HN 0.659 nan 8.290 nan 0.000 0.584 178 R N -0.377 120.158 120.500 0.058 0.000 2.795 178 R HA 0.652 4.992 4.340 -0.000 0.000 0.275 178 R C 0.804 177.117 176.300 0.022 0.000 0.981 178 R CA -0.775 55.352 56.100 0.046 0.000 0.917 178 R CB 1.525 31.860 30.300 0.057 0.000 1.202 178 R HN 0.680 nan 8.270 nan 0.000 0.469 179 I N 0.162 120.743 120.570 0.017 0.000 2.927 179 I HA 0.212 4.382 4.170 -0.000 0.000 0.268 179 I C 0.844 176.963 176.117 0.003 0.000 1.153 179 I CA 0.779 62.083 61.300 0.007 0.000 1.459 179 I CB 0.035 38.039 38.000 0.008 0.000 1.149 179 I HN 0.689 nan 8.210 nan 0.000 0.443 180 G N 0.473 109.277 108.800 0.007 0.000 2.531 180 G HA2 0.479 4.439 3.960 -0.000 0.000 0.313 180 G HA3 0.479 4.439 3.960 -0.000 0.000 0.313 180 G C -0.765 174.136 174.900 0.001 0.000 1.238 180 G CA -0.722 44.380 45.100 0.003 0.000 0.994 180 G HN 0.133 nan 8.290 nan 0.000 0.493 181 L N 0.983 122.204 121.223 -0.003 0.000 2.367 181 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 181 L C 0.176 177.043 176.870 -0.005 0.000 1.129 181 L CA -0.419 54.417 54.840 -0.007 0.000 0.839 181 L CB 0.651 42.705 42.059 -0.009 0.000 1.133 181 L HN 0.836 nan 8.230 nan 0.000 0.453 182 N N 1.669 120.363 118.700 -0.010 0.000 2.647 182 N HA 0.474 5.214 4.740 -0.000 0.000 0.266 182 N C -2.427 173.058 175.510 -0.042 0.000 1.373 182 N CA -1.506 51.535 53.050 -0.016 0.000 0.807 182 N CB 1.080 39.566 38.487 -0.001 0.000 1.513 182 N HN 0.056 nan 8.380 nan 0.000 0.505 183 P HA -0.201 nan 4.420 nan 0.000 0.218 183 P C 0.971 178.170 177.300 -0.168 0.000 1.146 183 P CA 1.742 64.780 63.100 -0.104 0.000 0.820 183 P CB -0.047 31.579 31.700 -0.123 0.000 0.778 184 T N -5.512 108.924 114.554 -0.197 0.000 3.023 184 T HA 0.164 4.514 4.350 -0.000 0.000 0.266 184 T C 1.733 176.382 174.700 -0.085 0.000 1.093 184 T CA 0.922 62.868 62.100 -0.257 0.000 1.129 184 T CB -0.917 67.741 68.868 -0.349 0.000 0.899 184 T HN 0.233 nan 8.240 nan 0.000 0.491 185 G N 1.563 110.334 108.800 -0.049 0.000 2.179 185 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 185 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 185 G C 0.239 175.127 174.900 -0.021 0.000 0.977 185 G CA 0.196 45.279 45.100 -0.028 0.000 0.641 185 G HN 0.709 nan 8.290 nan 0.000 0.533 186 R N -1.003 119.500 120.500 0.006 0.000 2.939 186 R HA 0.675 5.015 4.340 -0.000 0.000 0.254 186 R C 0.381 176.660 176.300 -0.036 0.000 1.123 186 R CA -0.720 55.340 56.100 -0.067 0.000 1.020 186 R CB 0.603 30.757 30.300 -0.243 0.000 1.206 186 R HN 0.181 nan 8.270 nan 0.000 0.491 187 Q N 0.142 119.887 119.800 -0.091 0.000 2.157 187 Q HA 0.201 4.541 4.340 -0.000 0.000 0.235 187 Q C -0.137 175.833 176.000 -0.051 0.000 0.803 187 Q CA 0.185 55.963 55.803 -0.042 0.000 0.967 187 Q CB 0.542 29.253 28.738 -0.044 0.000 1.150 187 Q HN 0.456 nan 8.270 nan 0.000 0.482 188 N N -0.021 118.595 118.700 -0.141 0.000 2.328 188 N HA 0.178 4.917 4.740 -0.000 0.000 0.247 188 N C -1.145 174.311 175.510 -0.089 0.000 1.165 188 N CA -0.030 52.941 53.050 -0.132 0.000 0.873 188 N CB 0.306 38.678 38.487 -0.192 0.000 1.125 188 N HN -0.043 nan 8.380 nan 0.000 0.513 189 F N 0.877 120.847 119.950 0.033 0.000 2.404 189 F HA 0.381 4.908 4.527 -0.000 0.000 0.345 189 F C 0.646 176.525 175.800 0.132 0.000 1.110 189 F CA -0.967 57.092 58.000 0.098 0.000 1.130 189 F CB 0.679 39.762 39.000 0.138 0.000 1.129 189 F HN -0.143 nan 8.300 nan 0.000 0.500 190 L N 3.686 125.137 121.223 0.381 0.000 2.349 190 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 190 L C -0.042 176.907 176.870 0.133 0.000 1.115 190 L CA -0.293 54.666 54.840 0.198 0.000 0.820 190 L CB 1.044 43.188 42.059 0.141 0.000 1.135 190 L HN 0.561 nan 8.230 nan 0.000 0.445 191 Q N 1.709 121.511 119.800 0.004 0.000 2.337 191 Q HA 0.502 4.842 4.340 -0.000 0.000 0.266 191 Q C -1.038 174.851 176.000 -0.186 0.000 1.023 191 Q CA -0.386 55.276 55.803 -0.236 0.000 0.829 191 Q CB 2.372 30.964 28.738 -0.244 0.000 1.306 191 Q HN 0.629 nan 8.270 nan 0.000 0.449 192 T N 0.446 114.848 114.554 -0.253 0.000 2.883 192 T HA 0.242 4.592 4.350 -0.000 0.000 0.301 192 T C -0.873 173.735 174.700 -0.153 0.000 1.158 192 T CA -0.560 61.449 62.100 -0.152 0.000 1.007 192 T CB 1.122 69.928 68.868 -0.104 0.000 1.186 192 T HN 0.763 nan 8.240 nan 0.000 0.499 193 D N 1.363 121.705 120.400 -0.097 0.000 2.462 193 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 193 D C 0.466 176.734 176.300 -0.053 0.000 1.173 193 D CA -0.358 53.599 54.000 -0.073 0.000 0.831 193 D CB -0.041 40.729 40.800 -0.050 0.000 1.001 193 D HN 0.572 nan 8.370 nan 0.000 0.499 194 A N 0.671 123.455 122.820 -0.059 0.000 2.396 194 A HA 0.388 4.708 4.320 -0.000 0.000 0.279 194 A C 0.593 178.158 177.584 -0.032 0.000 1.165 194 A CA -0.418 51.592 52.037 -0.045 0.000 0.824 194 A CB 0.074 19.043 19.000 -0.052 0.000 1.100 194 A HN 0.163 nan 8.150 nan 0.000 0.516 195 S N 2.278 117.969 115.700 -0.015 0.000 2.784 195 S HA 0.084 4.553 4.470 -0.000 0.000 0.322 195 S C 0.150 174.751 174.600 0.002 0.000 1.234 195 S CA 0.487 58.688 58.200 0.001 0.000 1.064 195 S CB -0.309 62.902 63.200 0.018 0.000 0.787 195 S HN 0.475 nan 8.310 nan 0.000 0.506 196 I N 4.209 124.782 120.570 0.006 0.000 2.466 196 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 196 I C 0.174 176.299 176.117 0.013 0.000 1.026 196 I CA -0.545 60.755 61.300 0.001 0.000 1.078 196 I CB 1.621 39.620 38.000 -0.002 0.000 1.249 196 I HN 0.546 nan 8.210 nan 0.000 0.429 197 N N 2.298 120.987 118.700 -0.018 0.000 2.577 197 N HA 0.242 4.982 4.740 -0.000 0.000 0.285 197 N C -0.713 174.683 175.510 -0.189 0.000 1.309 197 N CA -0.744 52.274 53.050 -0.052 0.000 0.798 197 N CB 1.330 39.823 38.487 0.009 0.000 1.463 197 N HN 0.558 nan 8.380 nan 0.000 0.518 198 H N -0.614 118.219 119.070 -0.395 0.000 3.004 198 H HA 0.280 4.836 4.556 -0.000 0.000 0.316 198 H C 1.118 176.200 175.328 -0.409 0.000 1.014 198 H CA 1.911 57.741 56.048 -0.363 0.000 1.454 198 H CB -0.214 29.311 29.762 -0.394 0.000 1.472 198 H HN 0.836 nan 8.280 nan 0.000 0.571 199 G N 3.636 111.930 108.800 -0.843 0.000 2.316 199 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.203 199 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.203 199 G C 1.172 175.882 174.900 -0.316 0.000 0.999 199 G CA 0.286 45.021 45.100 -0.609 0.000 0.649 199 G HN 0.623 nan 8.290 nan 0.000 0.489 200 N N 0.933 119.497 118.700 -0.228 0.000 2.354 200 N HA 0.211 4.951 4.740 -0.000 0.000 0.179 200 N C 1.092 176.553 175.510 -0.081 0.000 1.021 200 N CA 0.806 53.783 53.050 -0.121 0.000 0.887 200 N CB 0.079 38.521 38.487 -0.074 0.000 0.974 200 N HN 0.346 nan 8.380 nan 0.000 0.437 201 S N -0.345 115.317 115.700 -0.064 0.000 2.599 201 S HA 0.171 4.640 4.470 -0.000 0.000 0.303 201 S C 1.462 176.036 174.600 -0.044 0.000 1.267 201 S CA 0.882 59.086 58.200 0.007 0.000 1.055 201 S CB 0.123 63.387 63.200 0.107 0.000 0.790 201 S HN 0.635 nan 8.310 nan 0.000 0.500 202 G N 2.237 111.027 108.800 -0.017 0.000 2.234 202 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 202 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 202 G C 0.479 175.366 174.900 -0.023 0.000 0.987 202 G CA 0.142 45.221 45.100 -0.035 0.000 0.625 202 G HN 1.146 nan 8.290 nan 0.000 0.532 203 G N -0.019 108.766 108.800 -0.025 0.000 2.653 203 G HA2 0.692 4.652 3.960 -0.000 0.000 0.265 203 G HA3 0.692 4.652 3.960 -0.000 0.000 0.265 203 G C 0.354 175.253 174.900 -0.001 0.000 1.237 203 G CA 0.494 45.581 45.100 -0.022 0.000 0.946 203 G HN 1.554 nan 8.290 nan 0.000 0.522 204 A N -1.075 121.742 122.820 -0.004 0.000 2.312 204 A HA 0.666 4.986 4.320 -0.000 0.000 0.328 204 A C -0.916 176.666 177.584 -0.004 0.000 1.158 204 A CA -0.495 51.543 52.037 0.001 0.000 0.821 204 A CB 1.523 20.519 19.000 -0.006 0.000 1.170 204 A HN 0.883 nan 8.150 nan 0.000 0.490 205 L N 3.203 124.426 121.223 0.001 0.000 2.343 205 L HA 0.668 5.007 4.340 -0.000 0.000 0.278 205 L C -0.436 176.418 176.870 -0.027 0.000 0.996 205 L CA -0.363 54.471 54.840 -0.010 0.000 0.831 205 L CB 1.615 43.680 42.059 0.009 0.000 1.232 205 L HN 0.814 nan 8.230 nan 0.000 0.413 206 V N 2.208 122.093 119.914 -0.048 0.000 3.001 206 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 206 V C -0.376 175.671 176.094 -0.078 0.000 1.099 206 V CA -0.733 61.527 62.300 -0.067 0.000 0.989 206 V CB 1.827 33.612 31.823 -0.063 0.000 1.040 206 V HN 0.885 nan 8.190 nan 0.000 0.434 207 N N 1.186 119.837 118.700 -0.081 0.000 2.418 207 N HA 0.240 4.979 4.740 -0.000 0.000 0.283 207 N C 1.251 176.718 175.510 -0.072 0.000 1.267 207 N CA 0.010 53.012 53.050 -0.079 0.000 0.975 207 N CB 0.394 38.848 38.487 -0.056 0.000 1.167 207 N HN 1.018 nan 8.380 nan 0.000 0.581 208 S N -1.165 114.499 115.700 -0.060 0.000 2.493 208 S HA -0.087 4.383 4.470 -0.000 0.000 0.243 208 S C 1.265 175.894 174.600 0.050 0.000 0.991 208 S CA 0.587 58.796 58.200 0.015 0.000 0.957 208 S CB -0.814 62.449 63.200 0.104 0.000 0.756 208 S HN 0.535 nan 8.310 nan 0.000 0.521 209 L N 0.288 121.517 121.223 0.010 0.000 2.607 209 L HA 0.404 4.743 4.340 -0.000 0.000 0.228 209 L C 1.712 178.576 176.870 -0.010 0.000 1.123 209 L CA 0.223 55.068 54.840 0.007 0.000 0.890 209 L CB -0.509 41.548 42.059 -0.004 0.000 1.103 209 L HN 0.520 nan 8.230 nan 0.000 0.468 210 G N 0.723 109.509 108.800 -0.023 0.000 2.132 210 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 210 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 210 G C -0.056 174.805 174.900 -0.065 0.000 1.000 210 G CA -0.248 44.833 45.100 -0.033 0.000 0.693 210 G HN 0.442 nan 8.290 nan 0.000 0.515 211 E N -0.323 119.821 120.200 -0.093 0.000 2.227 211 E HA 0.556 4.905 4.350 -0.000 0.000 0.282 211 E C 0.772 177.245 176.600 -0.212 0.000 1.015 211 E CA -0.931 55.372 56.400 -0.161 0.000 0.823 211 E CB 1.622 31.215 29.700 -0.178 0.000 1.081 211 E HN 0.235 nan 8.360 nan 0.000 0.396 215 I N 2.033 122.671 120.570 0.114 0.000 2.355 215 I HA 0.315 4.484 4.170 -0.000 0.000 0.288 215 I C -0.367 175.810 176.117 0.101 0.000 0.999 215 I CA -1.205 60.148 61.300 0.089 0.000 1.163 215 I CB 1.039 39.090 38.000 0.084 0.000 1.316 215 I HN 0.335 nan 8.210 nan 0.000 0.454 216 N N 4.576 123.318 118.700 0.070 0.000 2.479 216 N HA 0.263 5.002 4.740 -0.000 0.000 0.257 216 N C 0.150 175.718 175.510 0.097 0.000 1.232 216 N CA 0.312 53.405 53.050 0.072 0.000 0.920 216 N CB 1.099 39.605 38.487 0.032 0.000 1.105 216 N HN 0.526 nan 8.380 nan 0.000 0.444 217 T N 0.355 114.976 114.554 0.113 0.000 2.910 217 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 217 T C 0.514 175.279 174.700 0.107 0.000 1.050 217 T CA -0.806 61.381 62.100 0.145 0.000 1.011 217 T CB 1.014 69.968 68.868 0.143 0.000 1.195 217 T HN 0.216 nan 8.240 nan 0.000 0.540 218 L N 2.573 123.851 121.223 0.091 0.000 2.693 218 L HA 0.014 4.354 4.340 -0.000 0.000 0.292 218 L C 1.045 177.958 176.870 0.073 0.000 1.243 218 L CA -0.103 54.759 54.840 0.036 0.000 0.903 218 L CB -0.199 41.799 42.059 -0.101 0.000 1.160 218 L HN 0.805 nan 8.230 nan 0.000 0.496 219 S N 3.105 118.854 115.700 0.081 0.000 2.549 219 S HA 0.222 4.692 4.470 -0.000 0.000 0.279 219 S C -0.385 174.328 174.600 0.188 0.000 1.321 219 S CA -0.821 57.451 58.200 0.121 0.000 1.054 219 S CB 0.860 64.103 63.200 0.070 0.000 0.899 219 S HN 0.348 nan 8.310 nan 0.000 0.497 220 F N 3.048 123.049 119.950 0.085 0.000 2.543 220 F HA 0.367 4.894 4.527 -0.000 0.000 0.375 220 F C -0.280 175.550 175.800 0.051 0.000 1.075 220 F CA -0.720 57.334 58.000 0.089 0.000 1.225 220 F CB -0.049 39.071 39.000 0.200 0.000 1.099 220 F HN 0.625 nan 8.300 nan 0.000 0.561 221 D N 5.418 125.621 120.400 -0.329 0.000 2.547 221 D HA 0.565 5.205 4.640 -0.000 0.000 0.231 221 D C -1.075 174.930 176.300 -0.491 0.000 1.099 221 D CA -0.644 53.101 54.000 -0.425 0.000 0.901 221 D CB 2.484 43.199 40.800 -0.143 0.000 1.478 221 D HN 0.638 nan 8.370 nan 0.000 0.471 229 P HA 0.332 nan 4.420 nan 0.000 0.265 229 P C -0.697 176.561 177.300 -0.070 0.000 1.187 229 P CA 0.021 63.029 63.100 -0.153 0.000 0.766 229 P CB 0.457 31.932 31.700 -0.375 0.000 0.820 230 E N 0.829 121.019 120.200 -0.016 0.000 2.272 230 E HA 0.430 4.780 4.350 -0.000 0.000 0.269 230 E C -0.032 176.569 176.600 0.003 0.000 0.877 230 E CA -0.655 55.741 56.400 -0.007 0.000 0.755 230 E CB 1.186 30.882 29.700 -0.006 0.000 1.192 230 E HN 0.672 nan 8.360 nan 0.000 0.422 231 G N 4.438 113.236 108.800 -0.005 0.000 2.338 231 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.296 231 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.296 231 G C -0.216 174.662 174.900 -0.037 0.000 1.040 231 G CA 0.660 45.749 45.100 -0.019 0.000 1.004 231 G HN 0.447 nan 8.290 nan 0.000 0.509 232 I N 0.202 120.753 120.570 -0.032 0.000 2.529 232 I HA 0.603 4.773 4.170 -0.000 0.000 0.284 232 I C 0.491 176.521 176.117 -0.146 0.000 1.088 232 I CA -0.322 60.925 61.300 -0.088 0.000 1.062 232 I CB 1.910 39.967 38.000 0.094 0.000 1.218 232 I HN 0.321 nan 8.210 nan 0.000 0.442 233 G N 4.840 113.408 108.800 -0.387 0.000 2.672 233 G HA2 0.815 4.775 3.960 -0.000 0.000 0.292 233 G HA3 0.815 4.775 3.960 -0.000 0.000 0.292 233 G C -1.642 172.845 174.900 -0.688 0.000 1.375 233 G CA -0.410 44.490 45.100 -0.333 0.000 0.890 233 G HN 0.253 nan 8.290 nan 0.000 0.476 234 F N -0.205 119.669 119.950 -0.128 0.000 2.593 234 F HA 0.853 5.380 4.527 -0.000 0.000 0.320 234 F C 0.482 176.224 175.800 -0.097 0.000 1.060 234 F CA -0.635 57.237 58.000 -0.212 0.000 0.940 234 F CB 2.778 41.421 39.000 -0.595 0.000 1.268 234 F HN 0.747 nan 8.300 nan 0.000 0.475 235 A N 1.529 124.475 122.820 0.210 0.000 2.572 235 A HA 0.779 5.098 4.320 -0.000 0.000 0.295 235 A C -1.701 176.106 177.584 0.372 0.000 1.072 235 A CA -0.658 51.516 52.037 0.229 0.000 0.691 235 A CB 1.299 20.380 19.000 0.135 0.000 1.291 235 A HN 0.535 nan 8.150 nan 0.000 0.404 236 I N 1.831 122.575 120.570 0.290 0.000 2.342 236 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 236 I C -2.276 173.923 176.117 0.136 0.000 1.010 236 I CA -2.133 59.294 61.300 0.212 0.000 1.308 236 I CB 0.673 38.760 38.000 0.144 0.000 1.400 236 I HN 0.295 nan 8.210 nan 0.000 0.488 237 P HA -0.051 nan 4.420 nan 0.000 0.265 237 P C 0.770 178.086 177.300 0.027 0.000 1.187 237 P CA 0.111 63.234 63.100 0.039 0.000 0.766 237 P CB 0.307 31.963 31.700 -0.072 0.000 0.820 238 F N 2.928 122.880 119.950 0.003 0.000 2.075 238 F HA -0.249 4.277 4.527 -0.000 0.000 0.297 238 F C 2.125 177.918 175.800 -0.011 0.000 1.113 238 F CA 1.202 59.200 58.000 -0.003 0.000 1.218 238 F CB -1.666 37.331 39.000 -0.006 0.000 0.984 238 F HN 0.254 nan 8.300 nan 0.000 0.472 239 Q N 1.740 120.879 119.800 -1.101 0.000 2.133 239 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 239 Q C 2.144 177.973 176.000 -0.285 0.000 0.991 239 Q CA 2.286 57.676 55.803 -0.688 0.000 0.867 239 Q CB -1.502 26.770 28.738 -0.777 0.000 0.911 239 Q HN 0.636 nan 8.270 nan 0.000 0.417 240 L N 1.065 122.143 121.223 -0.241 0.000 2.044 240 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 240 L C 2.501 179.325 176.870 -0.076 0.000 1.075 240 L CA 2.245 57.002 54.840 -0.138 0.000 0.747 240 L CB -1.037 40.944 42.059 -0.129 0.000 0.903 240 L HN 0.221 nan 8.230 nan 0.000 0.435 241 A N -1.438 121.361 122.820 -0.036 0.000 1.972 241 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 241 A C 2.216 179.804 177.584 0.007 0.000 1.169 241 A CA 2.169 54.209 52.037 0.006 0.000 0.635 241 A CB -1.171 17.860 19.000 0.053 0.000 0.810 241 A HN 0.547 nan 8.150 nan 0.000 0.446 242 T N -0.442 114.118 114.554 0.010 0.000 2.737 242 T HA -0.124 4.225 4.350 -0.000 0.000 0.265 242 T C 1.985 176.671 174.700 -0.023 0.000 1.038 242 T CA 1.548 63.656 62.100 0.014 0.000 1.144 242 T CB -0.167 68.724 68.868 0.039 0.000 0.866 242 T HN 0.608 nan 8.240 nan 0.000 0.434 243 K N 0.257 120.631 120.400 -0.045 0.000 2.032 243 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 243 K C 1.042 177.613 176.600 -0.049 0.000 1.048 243 K CA 0.938 57.193 56.287 -0.053 0.000 0.927 243 K CB -0.203 32.256 32.500 -0.069 0.000 0.712 243 K HN 0.158 nan 8.250 nan 0.000 0.441 247 K N 0.714 121.069 120.400 -0.076 0.000 2.168 247 K HA 0.272 4.592 4.320 -0.000 0.000 0.201 247 K C 2.128 178.691 176.600 -0.062 0.000 1.049 247 K CA 0.242 56.491 56.287 -0.062 0.000 0.974 247 K CB 0.607 33.078 32.500 -0.049 0.000 0.792 247 K HN -0.014 nan 8.250 nan 0.000 0.463 248 L N 1.297 122.484 121.223 -0.061 0.000 2.131 248 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 248 L C 2.099 178.930 176.870 -0.065 0.000 1.092 248 L CA 1.051 55.862 54.840 -0.049 0.000 0.759 248 L CB -0.411 41.627 42.059 -0.034 0.000 0.903 248 L HN 0.176 nan 8.230 nan 0.000 0.435 249 I N -0.856 119.640 120.570 -0.123 0.000 2.916 249 I HA -0.134 4.036 4.170 -0.000 0.000 0.267 249 I C 0.819 176.874 176.117 -0.103 0.000 1.263 249 I CA 0.081 61.275 61.300 -0.177 0.000 1.471 249 I CB -0.291 37.492 38.000 -0.362 0.000 1.089 249 I HN 0.281 nan 8.210 nan 0.000 0.468 250 R N 0.000 120.454 120.500 -0.076 0.000 2.786 250 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 250 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 250 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535