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 2r3y_1_B DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLXXXXX XQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KSNDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGXXXXXXXX XXXXXXXXXX IVVNEVSPDG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AXXXXXTMDQ VAEIRPGSVI PVVVXXXXXX DATA SEQUENCE XXLQVTIQEY P 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.290 176.300 -0.017 0.000 1.140 42 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 43 T N 1.075 115.616 114.554 -0.023 0.000 2.841 43 T HA 0.763 5.113 4.350 -0.001 0.000 0.283 43 T C -2.687 171.990 174.700 -0.037 0.000 1.000 43 T CA -1.245 60.838 62.100 -0.028 0.000 0.977 43 T CB 1.101 69.951 68.868 -0.030 0.000 0.979 43 T HN 0.398 nan 8.240 nan 0.000 0.446 44 P HA 0.429 nan 4.420 nan 0.000 0.268 44 P C -0.794 176.459 177.300 -0.078 0.000 1.204 44 P CA -0.457 62.614 63.100 -0.048 0.000 0.768 44 P CB 0.300 31.976 31.700 -0.039 0.000 0.842 45 A N 2.325 125.088 122.820 -0.094 0.000 2.520 45 A HA 0.447 4.767 4.320 -0.001 0.000 0.245 45 A C 0.462 177.911 177.584 -0.226 0.000 1.072 45 A CA 0.405 52.346 52.037 -0.160 0.000 0.761 45 A CB -0.282 18.631 19.000 -0.146 0.000 1.004 45 A HN 0.529 nan 8.150 nan 0.000 0.499 46 S N 1.219 116.716 115.700 -0.338 0.000 2.537 46 S HA 0.563 5.032 4.470 -0.001 0.000 0.271 46 S C -0.942 173.370 174.600 -0.480 0.000 1.148 46 S CA -0.516 57.477 58.200 -0.346 0.000 0.868 46 S CB 0.644 63.756 63.200 -0.146 0.000 1.115 46 S HN 0.549 nan 8.310 nan 0.000 0.461 47 Y N 2.975 123.274 120.300 -0.001 0.000 2.720 47 Y HA 0.381 4.930 4.550 -0.001 0.000 0.277 47 Y C 2.006 177.904 175.900 -0.003 0.000 1.144 47 Y CA -0.413 57.685 58.100 -0.002 0.000 1.221 47 Y CB 0.079 38.538 38.460 -0.003 0.000 1.163 47 Y HN 0.758 nan 8.280 nan 0.000 0.537 48 N N 0.841 119.573 118.700 0.053 0.000 2.289 48 N HA -0.190 4.550 4.740 -0.001 0.000 0.184 48 N C 1.897 177.432 175.510 0.041 0.000 1.016 48 N CA 0.898 53.974 53.050 0.043 0.000 0.872 48 N CB 0.085 38.579 38.487 0.012 0.000 0.973 48 N HN 0.469 nan 8.380 nan 0.000 0.433 49 L N 1.586 122.832 121.223 0.038 0.000 1.989 49 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 49 L C 2.447 179.341 176.870 0.040 0.000 1.071 49 L CA 2.124 56.983 54.840 0.031 0.000 0.749 49 L CB -0.981 41.095 42.059 0.028 0.000 0.890 49 L HN 0.165 nan 8.230 nan 0.000 0.431 50 A N -1.163 121.696 122.820 0.066 0.000 1.940 50 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 50 A C 2.254 179.859 177.584 0.034 0.000 1.176 50 A CA 2.074 54.140 52.037 0.049 0.000 0.631 50 A CB -1.161 17.879 19.000 0.066 0.000 0.814 50 A HN 0.360 nan 8.150 nan 0.000 0.446 51 V N 0.119 120.062 119.914 0.048 0.000 2.295 51 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 51 V C 2.633 178.740 176.094 0.022 0.000 1.049 51 V CA 2.226 64.547 62.300 0.034 0.000 1.024 51 V CB -0.832 31.017 31.823 0.043 0.000 0.648 51 V HN 0.545 nan 8.190 nan 0.000 0.447 52 R N -0.139 120.374 120.500 0.022 0.000 2.096 52 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 52 R C 2.501 178.807 176.300 0.010 0.000 1.127 52 R CA 1.444 57.553 56.100 0.015 0.000 0.968 52 R CB -0.377 29.931 30.300 0.013 0.000 0.861 52 R HN 0.490 nan 8.270 nan 0.000 0.440 53 R N -0.052 120.453 120.500 0.008 0.000 2.090 53 R HA -0.007 4.332 4.340 -0.001 0.000 0.228 53 R C 2.107 178.404 176.300 -0.005 0.000 1.110 53 R CA 1.407 57.507 56.100 0.000 0.000 0.973 53 R CB -0.045 30.253 30.300 -0.003 0.000 0.869 53 R HN 0.198 nan 8.270 nan 0.000 0.440 54 A N 0.396 123.213 122.820 -0.005 0.000 1.963 54 A HA 0.268 4.588 4.320 -0.001 0.000 0.207 54 A C 2.201 179.781 177.584 -0.006 0.000 1.243 54 A CA 0.569 52.599 52.037 -0.012 0.000 0.728 54 A CB -0.305 18.682 19.000 -0.021 0.000 0.895 54 A HN 0.263 nan 8.150 nan 0.000 0.467 55 A N 0.955 123.775 122.820 0.001 0.000 1.958 55 A HA -0.117 4.203 4.320 -0.001 0.000 0.221 55 A C 0.036 177.624 177.584 0.006 0.000 1.178 55 A CA 2.237 54.276 52.037 0.004 0.000 0.642 55 A CB -1.791 17.216 19.000 0.011 0.000 0.816 55 A HN 0.433 nan 8.150 nan 0.000 0.453 56 P HA -0.089 nan 4.420 nan 0.000 0.219 56 P C 1.336 178.640 177.300 0.008 0.000 1.146 56 P CA 1.701 64.808 63.100 0.011 0.000 0.808 56 P CB -0.027 31.680 31.700 0.011 0.000 0.779 57 A N -1.321 121.498 122.820 -0.001 0.000 2.218 57 A HA 0.095 4.415 4.320 -0.001 0.000 0.209 57 A C 0.825 178.403 177.584 -0.009 0.000 1.168 57 A CA 0.283 52.316 52.037 -0.007 0.000 0.804 57 A CB -0.494 18.499 19.000 -0.012 0.000 0.834 57 A HN 0.003 nan 8.150 nan 0.000 0.482 58 V N 1.901 121.811 119.914 -0.006 0.000 2.432 58 V HA 0.360 4.480 4.120 -0.001 0.000 0.271 58 V C 0.353 176.443 176.094 -0.007 0.000 1.046 58 V CA -0.252 62.041 62.300 -0.011 0.000 0.945 58 V CB 0.742 32.557 31.823 -0.013 0.000 0.992 58 V HN 0.354 nan 8.190 nan 0.000 0.471 59 V N 2.979 122.885 119.914 -0.014 0.000 3.093 59 V HA 0.720 4.840 4.120 -0.001 0.000 0.320 59 V C -0.290 175.785 176.094 -0.032 0.000 1.093 59 V CA -1.085 61.214 62.300 -0.002 0.000 1.016 59 V CB 2.193 34.020 31.823 0.006 0.000 1.096 59 V HN 0.717 nan 8.190 nan 0.000 0.452 60 N N 1.196 119.885 118.700 -0.018 0.000 2.426 60 N HA 0.596 5.336 4.740 -0.001 0.000 0.275 60 N C -0.720 174.671 175.510 -0.199 0.000 1.019 60 N CA -0.273 52.693 53.050 -0.140 0.000 0.941 60 N CB 1.602 40.036 38.487 -0.088 0.000 1.123 60 N HN 0.661 nan 8.380 nan 0.000 0.486 61 V N 2.938 122.649 119.914 -0.339 0.000 2.472 61 V HA 0.393 4.512 4.120 -0.001 0.000 0.290 61 V C -0.910 174.923 176.094 -0.435 0.000 1.037 61 V CA -0.578 61.579 62.300 -0.237 0.000 0.908 61 V CB 0.427 32.160 31.823 -0.149 0.000 0.985 61 V HN 0.495 nan 8.190 nan 0.000 0.454 62 Y N 2.450 122.751 120.300 0.002 0.000 2.326 62 Y HA 0.350 4.900 4.550 -0.000 0.000 0.329 62 Y C 0.402 176.308 175.900 0.011 0.000 0.973 62 Y CA -0.627 57.478 58.100 0.008 0.000 1.162 62 Y CB 1.341 39.811 38.460 0.016 0.000 1.147 62 Y HN 0.669 nan 8.280 nan 0.000 0.456 63 N N 4.391 123.168 118.700 0.129 0.000 2.719 63 N HA 0.216 4.956 4.740 -0.001 0.000 0.243 63 N C -0.707 174.860 175.510 0.095 0.000 1.104 63 N CA -0.480 52.622 53.050 0.087 0.000 0.981 63 N CB 0.250 38.768 38.487 0.051 0.000 1.290 63 N HN 0.599 nan 8.380 nan 0.000 0.513 64 R N 1.500 122.055 120.500 0.092 0.000 2.410 64 R HA 0.399 4.739 4.340 -0.001 0.000 0.288 64 R C 0.106 176.436 176.300 0.050 0.000 1.051 64 R CA -0.609 55.533 56.100 0.069 0.000 1.021 64 R CB 1.561 31.894 30.300 0.055 0.000 1.032 64 R HN 0.392 nan 8.270 nan 0.000 0.481 65 G N 2.223 111.049 108.800 0.042 0.000 2.591 65 G HA2 0.432 4.391 3.960 -0.001 0.000 0.306 65 G HA3 0.432 4.391 3.960 -0.001 0.000 0.306 65 G C -0.076 174.840 174.900 0.026 0.000 1.334 65 G CA -0.864 44.256 45.100 0.033 0.000 0.981 65 G HN 0.372 nan 8.290 nan 0.000 0.491 74 L N 2.491 123.718 121.223 0.007 0.000 2.313 74 L HA 0.404 4.743 4.340 -0.001 0.000 0.282 74 L C -0.064 176.813 176.870 0.012 0.000 1.092 74 L CA 0.290 55.137 54.840 0.012 0.000 0.831 74 L CB 0.838 42.902 42.059 0.010 0.000 1.159 74 L HN 0.568 nan 8.230 nan 0.000 0.442 75 E N 3.849 124.061 120.200 0.021 0.000 2.266 75 E HA 0.406 4.756 4.350 -0.001 0.000 0.268 75 E C -0.725 175.902 176.600 0.044 0.000 0.879 75 E CA -0.916 55.499 56.400 0.027 0.000 0.762 75 E CB 1.825 31.540 29.700 0.026 0.000 1.199 75 E HN 0.442 nan 8.360 nan 0.000 0.422 76 I N 4.652 125.256 120.570 0.056 0.000 2.662 76 I HA -0.024 4.146 4.170 -0.001 0.000 0.285 76 I C 1.426 177.598 176.117 0.092 0.000 1.161 76 I CA 0.537 61.894 61.300 0.096 0.000 1.415 76 I CB 0.372 38.452 38.000 0.133 0.000 1.385 76 I HN 0.559 nan 8.210 nan 0.000 0.552 77 R N 3.300 123.855 120.500 0.091 0.000 2.175 77 R HA 0.170 4.510 4.340 -0.001 0.000 0.202 77 R C -0.137 176.221 176.300 0.097 0.000 1.018 77 R CA 0.681 56.828 56.100 0.080 0.000 1.029 77 R CB 0.371 30.709 30.300 0.064 0.000 0.959 77 R HN 0.641 nan 8.270 nan 0.000 0.480 78 T N 0.275 114.893 114.554 0.106 0.000 2.885 78 T HA 0.353 4.702 4.350 -0.001 0.000 0.322 78 T C -1.272 173.461 174.700 0.055 0.000 1.387 78 T CA -0.803 61.364 62.100 0.111 0.000 1.041 78 T CB 2.191 71.125 68.868 0.109 0.000 1.287 78 T HN -0.199 nan 8.240 nan 0.000 0.491 79 L N 0.816 122.031 121.223 -0.012 0.000 2.331 79 L HA 1.009 5.348 4.340 -0.001 0.000 0.268 79 L C 0.895 177.608 176.870 -0.262 0.000 1.015 79 L CA -0.187 54.536 54.840 -0.195 0.000 0.807 79 L CB 1.105 43.041 42.059 -0.205 0.000 1.293 79 L HN 1.095 nan 8.230 nan 0.000 0.451 80 G N -0.388 108.210 108.800 -0.338 0.000 2.340 80 G HA2 0.494 4.454 3.960 -0.001 0.000 0.299 80 G HA3 0.494 4.454 3.960 -0.001 0.000 0.299 80 G C -1.655 173.092 174.900 -0.256 0.000 1.291 80 G CA -0.271 44.666 45.100 -0.272 0.000 0.841 80 G HN 0.512 nan 8.290 nan 0.000 0.500 81 S N -1.992 113.599 115.700 -0.181 0.000 2.745 81 S HA 0.973 5.442 4.470 -0.001 0.000 0.306 81 S C -0.029 174.511 174.600 -0.100 0.000 1.137 81 S CA -0.074 58.044 58.200 -0.135 0.000 0.900 81 S CB 1.900 65.040 63.200 -0.101 0.000 1.176 81 S HN 1.814 nan 8.310 nan 0.000 0.520 82 G N -0.266 108.493 108.800 -0.068 0.000 2.673 82 G HA2 0.572 4.531 3.960 -0.001 0.000 0.292 82 G HA3 0.572 4.531 3.960 -0.001 0.000 0.292 82 G C -2.065 172.818 174.900 -0.029 0.000 1.450 82 G CA -0.449 44.623 45.100 -0.046 0.000 0.837 82 G HN 0.610 nan 8.290 nan 0.000 0.505 83 V N 1.420 121.324 119.914 -0.016 0.000 2.487 83 V HA 0.418 4.538 4.120 -0.001 0.000 0.298 83 V C 0.105 176.195 176.094 -0.006 0.000 1.028 83 V CA -0.639 61.656 62.300 -0.009 0.000 0.860 83 V CB 1.646 33.470 31.823 0.001 0.000 0.991 83 V HN 0.669 nan 8.190 nan 0.000 0.427 84 I N 5.859 126.421 120.570 -0.014 0.000 2.421 84 I HA 0.090 4.260 4.170 -0.001 0.000 0.291 84 I C 1.183 177.301 176.117 0.002 0.000 1.089 84 I CA -0.123 61.166 61.300 -0.018 0.000 1.354 84 I CB 1.169 39.145 38.000 -0.041 0.000 1.413 84 I HN 0.634 nan 8.210 nan 0.000 0.513 85 M N 4.007 123.625 119.600 0.029 0.000 2.334 85 M HA 0.059 4.539 4.480 -0.001 0.000 0.266 85 M C 0.231 176.558 176.300 0.044 0.000 1.082 85 M CA 1.033 56.358 55.300 0.042 0.000 1.141 85 M CB -1.251 31.387 32.600 0.063 0.000 1.380 85 M HN 0.652 nan 8.290 nan 0.000 0.440 86 D N -2.737 117.696 120.400 0.054 0.000 2.665 86 D HA 0.145 4.785 4.640 -0.001 0.000 0.287 86 D C 0.253 176.563 176.300 0.018 0.000 1.266 86 D CA -0.575 53.453 54.000 0.048 0.000 0.830 86 D CB 0.589 41.440 40.800 0.086 0.000 1.356 86 D HN -0.260 nan 8.370 nan 0.000 0.437 87 Q N -0.241 119.565 119.800 0.010 0.000 2.226 87 Q HA -0.062 4.278 4.340 -0.001 0.000 0.204 87 Q C 1.622 177.593 176.000 -0.049 0.000 0.975 87 Q CA 1.165 56.958 55.803 -0.018 0.000 0.866 87 Q CB -0.210 28.525 28.738 -0.005 0.000 0.915 87 Q HN 0.512 nan 8.270 nan 0.000 0.440 88 R N -0.695 119.787 120.500 -0.031 0.000 2.241 88 R HA -0.074 4.266 4.340 -0.001 0.000 0.224 88 R C 1.240 177.359 176.300 -0.301 0.000 1.101 88 R CA 0.810 56.840 56.100 -0.116 0.000 0.995 88 R CB -0.047 30.249 30.300 -0.006 0.000 0.870 88 R HN 0.377 nan 8.270 nan 0.000 0.463 89 G N -0.640 108.009 108.800 -0.252 0.000 2.131 89 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.201 89 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.201 89 G C -0.392 174.300 174.900 -0.347 0.000 1.000 89 G CA -0.621 44.291 45.100 -0.312 0.000 0.680 89 G HN 0.281 nan 8.290 nan 0.000 0.514 90 Y N -0.171 120.092 120.300 -0.063 0.000 2.335 90 Y HA 0.643 5.192 4.550 -0.000 0.000 0.331 90 Y C 1.151 177.021 175.900 -0.051 0.000 1.094 90 Y CA -0.398 57.673 58.100 -0.049 0.000 1.253 90 Y CB 0.889 39.331 38.460 -0.031 0.000 1.203 90 Y HN 0.130 nan 8.280 nan 0.000 0.508 91 I N 4.995 125.630 120.570 0.110 0.000 2.498 91 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 91 I C -0.690 175.452 176.117 0.043 0.000 1.032 91 I CA -0.650 60.674 61.300 0.041 0.000 1.073 91 I CB 1.788 39.780 38.000 -0.014 0.000 1.251 91 I HN 0.451 nan 8.210 nan 0.000 0.426 92 I N 4.525 125.111 120.570 0.027 0.000 2.488 92 I HA 0.509 4.678 4.170 -0.001 0.000 0.299 92 I C 0.267 176.382 176.117 -0.003 0.000 0.984 92 I CA 0.023 61.333 61.300 0.016 0.000 1.250 92 I CB 1.957 39.970 38.000 0.021 0.000 1.389 92 I HN 0.566 nan 8.210 nan 0.000 0.488 93 T N 3.457 118.002 114.554 -0.015 0.000 2.693 93 T HA 0.288 4.638 4.350 -0.001 0.000 0.304 93 T C -1.213 173.453 174.700 -0.057 0.000 1.471 93 T CA -0.763 61.310 62.100 -0.046 0.000 0.993 93 T CB 1.175 70.002 68.868 -0.068 0.000 1.554 93 T HN 0.635 nan 8.240 nan 0.000 0.496 94 N N 1.422 120.047 118.700 -0.125 0.000 2.514 94 N HA 0.276 5.016 4.740 -0.001 0.000 0.277 94 N C 1.137 176.537 175.510 -0.182 0.000 1.126 94 N CA -0.490 52.465 53.050 -0.159 0.000 0.978 94 N CB 1.191 39.462 38.487 -0.361 0.000 1.106 94 N HN 0.546 nan 8.380 nan 0.000 0.461 95 K N 1.959 122.324 120.400 -0.058 0.000 2.097 95 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 95 K C 1.776 178.364 176.600 -0.019 0.000 1.049 95 K CA 1.219 57.495 56.287 -0.020 0.000 0.933 95 K CB -0.078 32.442 32.500 0.034 0.000 0.717 95 K HN 0.722 nan 8.250 nan 0.000 0.442 96 H N -0.626 118.461 119.070 0.030 0.000 2.518 96 H HA -0.050 4.506 4.556 -0.001 0.000 0.289 96 H C 1.598 176.941 175.328 0.026 0.000 1.051 96 H CA 1.108 57.173 56.048 0.029 0.000 1.280 96 H CB -0.149 29.634 29.762 0.034 0.000 1.380 96 H HN 0.059 nan 8.280 nan 0.000 0.566 97 V N 1.859 121.524 119.914 -0.415 0.000 2.535 97 V HA -0.156 3.964 4.120 -0.001 0.000 0.246 97 V C 2.293 178.335 176.094 -0.086 0.000 1.045 97 V CA 1.475 63.624 62.300 -0.252 0.000 1.058 97 V CB -0.301 31.331 31.823 -0.319 0.000 0.689 97 V HN 0.502 nan 8.190 nan 0.000 0.461 98 I N -2.597 117.932 120.570 -0.069 0.000 3.928 98 I HA 0.302 4.472 4.170 -0.001 0.000 0.335 98 I C 0.603 176.724 176.117 0.007 0.000 1.325 98 I CA -0.696 60.592 61.300 -0.020 0.000 1.107 98 I CB -1.026 36.962 38.000 -0.019 0.000 1.014 98 I HN -0.002 nan 8.210 nan 0.000 0.400 99 N N 2.764 121.473 118.700 0.017 0.000 2.374 99 N HA -0.085 4.655 4.740 -0.001 0.000 0.241 99 N C 0.134 175.663 175.510 0.032 0.000 1.262 99 N CA 0.833 53.902 53.050 0.030 0.000 0.880 99 N CB 0.071 38.586 38.487 0.047 0.000 1.105 99 N HN 0.243 nan 8.380 nan 0.000 0.438 100 D N -1.282 119.135 120.400 0.028 0.000 2.733 100 D HA -0.207 4.432 4.640 -0.001 0.000 0.232 100 D C -0.467 175.851 176.300 0.030 0.000 1.161 100 D CA 0.714 54.731 54.000 0.027 0.000 0.653 100 D CB -1.091 39.726 40.800 0.028 0.000 1.052 100 D HN 0.546 nan 8.370 nan 0.000 0.424 101 A N 0.222 123.060 122.820 0.029 0.000 2.301 101 A HA 0.300 4.619 4.320 -0.001 0.000 0.298 101 A C 1.117 178.719 177.584 0.030 0.000 1.185 101 A CA -0.497 51.560 52.037 0.033 0.000 0.830 101 A CB 0.878 19.899 19.000 0.035 0.000 1.112 101 A HN -0.058 nan 8.150 nan 0.000 0.508 102 D N 0.220 120.638 120.400 0.031 0.000 2.240 102 D HA 0.009 4.649 4.640 -0.001 0.000 0.206 102 D C 0.449 176.766 176.300 0.029 0.000 0.963 102 D CA 1.226 55.242 54.000 0.027 0.000 0.863 102 D CB 0.470 41.285 40.800 0.024 0.000 0.973 102 D HN 0.701 nan 8.370 nan 0.000 0.501 103 Q N 0.462 120.283 119.800 0.035 0.000 2.295 103 Q HA 0.379 4.719 4.340 -0.001 0.000 0.268 103 Q C -1.740 174.292 176.000 0.054 0.000 1.010 103 Q CA -0.404 55.422 55.803 0.039 0.000 0.856 103 Q CB 1.834 30.592 28.738 0.033 0.000 1.349 103 Q HN -0.042 nan 8.270 nan 0.000 0.412 104 I N 4.791 125.395 120.570 0.057 0.000 2.354 104 I HA 0.461 4.631 4.170 -0.001 0.000 0.292 104 I C -0.359 175.814 176.117 0.094 0.000 0.989 104 I CA -0.661 60.683 61.300 0.073 0.000 1.188 104 I CB 1.500 39.531 38.000 0.052 0.000 1.342 104 I HN 0.511 nan 8.210 nan 0.000 0.457 105 I N 6.321 126.976 120.570 0.141 0.000 2.474 105 I HA 0.470 4.640 4.170 -0.001 0.000 0.294 105 I C -0.710 175.545 176.117 0.229 0.000 1.005 105 I CA -0.922 60.478 61.300 0.168 0.000 1.113 105 I CB 2.315 40.395 38.000 0.133 0.000 1.289 105 I HN 0.173 nan 8.210 nan 0.000 0.436 106 V N 4.779 124.820 119.914 0.210 0.000 2.495 106 V HA 0.718 4.838 4.120 -0.001 0.000 0.298 106 V C -0.153 176.098 176.094 0.262 0.000 1.031 106 V CA -0.514 61.903 62.300 0.194 0.000 0.871 106 V CB 1.706 33.586 31.823 0.095 0.000 0.988 106 V HN 0.816 nan 8.190 nan 0.000 0.432 107 A N 6.087 129.053 122.820 0.244 0.000 2.311 107 A HA 0.802 5.122 4.320 -0.001 0.000 0.306 107 A C -0.605 177.083 177.584 0.173 0.000 1.189 107 A CA -0.535 51.639 52.037 0.229 0.000 0.791 107 A CB 0.669 19.816 19.000 0.246 0.000 1.172 107 A HN 0.764 nan 8.150 nan 0.000 0.481 108 L N 1.410 122.744 121.223 0.185 0.000 2.466 108 L HA 0.209 4.548 4.340 -0.001 0.000 0.257 108 L C 1.152 178.080 176.870 0.097 0.000 1.189 108 L CA -0.738 54.179 54.840 0.129 0.000 0.813 108 L CB 0.412 42.563 42.059 0.154 0.000 1.118 108 L HN 0.732 nan 8.230 nan 0.000 0.471 109 Q N 1.004 120.845 119.800 0.068 0.000 2.297 109 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 109 Q C 1.154 177.184 176.000 0.051 0.000 0.962 109 Q CA 1.034 56.869 55.803 0.054 0.000 0.879 109 Q CB -0.273 28.488 28.738 0.039 0.000 0.947 109 Q HN 0.750 nan 8.270 nan 0.000 0.462 110 D N -1.350 119.084 120.400 0.058 0.000 2.363 110 D HA 0.055 4.695 4.640 -0.001 0.000 0.226 110 D C 1.190 177.516 176.300 0.043 0.000 1.020 110 D CA 0.891 54.920 54.000 0.049 0.000 0.892 110 D CB 0.044 40.876 40.800 0.053 0.000 0.900 110 D HN 0.235 nan 8.370 nan 0.000 0.531 111 G N -0.134 108.696 108.800 0.049 0.000 2.284 111 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.216 111 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.216 111 G C 0.446 175.355 174.900 0.015 0.000 1.009 111 G CA -0.214 44.903 45.100 0.028 0.000 0.625 111 G HN 0.428 nan 8.290 nan 0.000 0.501 112 R N 0.090 120.610 120.500 0.034 0.000 2.734 112 R HA 0.478 4.817 4.340 -0.001 0.000 0.266 112 R C -0.387 175.912 176.300 -0.001 0.000 1.044 112 R CA 0.537 56.611 56.100 -0.042 0.000 1.128 112 R CB 1.022 31.354 30.300 0.053 0.000 1.010 112 R HN 0.174 nan 8.270 nan 0.000 0.461 113 V N 3.687 123.464 119.914 -0.228 0.000 2.733 113 V HA 0.471 4.590 4.120 -0.001 0.000 0.306 113 V C -1.110 174.844 176.094 -0.233 0.000 1.084 113 V CA -0.680 61.592 62.300 -0.046 0.000 0.905 113 V CB 1.577 33.368 31.823 -0.054 0.000 1.010 113 V HN 0.511 nan 8.190 nan 0.000 0.424 114 F N 1.158 121.116 119.950 0.013 0.000 2.603 114 F HA 0.611 5.138 4.527 -0.000 0.000 0.317 114 F C 0.117 175.924 175.800 0.011 0.000 1.066 114 F CA -1.057 56.946 58.000 0.005 0.000 0.941 114 F CB 1.730 40.729 39.000 -0.001 0.000 1.291 114 F HN 0.502 nan 8.300 nan 0.000 0.472 115 E N 1.040 121.363 120.200 0.205 0.000 2.266 115 E HA 0.727 5.076 4.350 -0.001 0.000 0.277 115 E C -1.234 175.437 176.600 0.119 0.000 1.018 115 E CA -0.579 55.893 56.400 0.121 0.000 0.840 115 E CB 1.362 31.106 29.700 0.073 0.000 1.082 115 E HN 0.766 nan 8.360 nan 0.000 0.395 116 A N 3.650 126.518 122.820 0.081 0.000 2.354 116 A HA 0.560 4.880 4.320 -0.001 0.000 0.321 116 A C -1.427 176.176 177.584 0.032 0.000 1.125 116 A CA -0.806 51.258 52.037 0.044 0.000 0.799 116 A CB 1.167 20.184 19.000 0.028 0.000 1.293 116 A HN 0.580 nan 8.150 nan 0.000 0.452 117 L N 1.607 122.840 121.223 0.017 0.000 2.289 117 L HA 0.491 4.831 4.340 -0.001 0.000 0.285 117 L C -0.569 176.319 176.870 0.031 0.000 1.049 117 L CA -0.390 54.463 54.840 0.023 0.000 0.804 117 L CB 1.110 43.179 42.059 0.017 0.000 1.195 117 L HN 0.656 nan 8.230 nan 0.000 0.428 118 L N 6.894 128.136 121.223 0.032 0.000 2.312 118 L HA 0.148 4.488 4.340 -0.001 0.000 0.287 118 L C 1.004 177.900 176.870 0.042 0.000 1.091 118 L CA -0.064 54.796 54.840 0.034 0.000 0.846 118 L CB 1.399 43.474 42.059 0.027 0.000 1.219 118 L HN 0.853 nan 8.230 nan 0.000 0.439 119 V N 4.528 124.478 119.914 0.060 0.000 2.649 119 V HA 0.379 4.499 4.120 -0.001 0.000 0.248 119 V C 0.722 176.839 176.094 0.038 0.000 1.054 119 V CA 1.367 63.707 62.300 0.066 0.000 1.073 119 V CB 0.093 31.989 31.823 0.120 0.000 0.699 119 V HN 0.832 nan 8.190 nan 0.000 0.463 120 G N -0.666 108.152 108.800 0.030 0.000 2.368 120 G HA2 0.543 4.502 3.960 -0.001 0.000 0.293 120 G HA3 0.543 4.502 3.960 -0.001 0.000 0.293 120 G C -1.057 173.850 174.900 0.013 0.000 1.467 120 G CA 0.015 45.125 45.100 0.017 0.000 0.804 120 G HN 1.226 nan 8.290 nan 0.000 0.535 121 S N -0.868 114.839 115.700 0.012 0.000 2.579 121 S HA 0.781 5.251 4.470 -0.001 0.000 0.272 121 S C -2.022 172.587 174.600 0.016 0.000 1.141 121 S CA -0.773 57.435 58.200 0.013 0.000 0.843 121 S CB 2.677 65.886 63.200 0.015 0.000 1.122 121 S HN 0.861 nan 8.310 nan 0.000 0.468 122 D N -0.055 120.356 120.400 0.019 0.000 2.686 122 D HA 0.575 5.214 4.640 -0.001 0.000 0.249 122 D C 0.614 176.936 176.300 0.036 0.000 1.260 122 D CA -0.426 53.588 54.000 0.024 0.000 0.910 122 D CB 2.088 42.894 40.800 0.010 0.000 1.323 122 D HN 0.325 nan 8.370 nan 0.000 0.561 123 S N 2.559 118.286 115.700 0.045 0.000 2.348 123 S HA -0.105 4.365 4.470 -0.001 0.000 0.221 123 S C 1.973 176.607 174.600 0.057 0.000 1.033 123 S CA 0.632 58.865 58.200 0.055 0.000 1.010 123 S CB -0.224 63.008 63.200 0.053 0.000 0.891 123 S HN 0.575 nan 8.310 nan 0.000 0.442 124 L N 1.067 122.322 121.223 0.053 0.000 2.021 124 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 124 L C 2.677 179.551 176.870 0.006 0.000 1.074 124 L CA 1.885 56.743 54.840 0.031 0.000 0.760 124 L CB -1.253 40.808 42.059 0.004 0.000 0.889 124 L HN 0.520 nan 8.230 nan 0.000 0.433 125 T N -5.541 109.010 114.554 -0.005 0.000 3.060 125 T HA 0.022 4.372 4.350 -0.001 0.000 0.249 125 T C 0.725 175.450 174.700 0.042 0.000 1.079 125 T CA 0.329 62.412 62.100 -0.028 0.000 1.013 125 T CB 0.089 68.919 68.868 -0.063 0.000 0.975 125 T HN 0.300 nan 8.240 nan 0.000 0.518 126 D N 0.270 120.713 120.400 0.072 0.000 2.723 126 D HA -0.139 4.501 4.640 -0.001 0.000 0.236 126 D C -0.701 175.651 176.300 0.086 0.000 1.138 126 D CA 0.391 54.461 54.000 0.116 0.000 0.676 126 D CB -1.832 39.088 40.800 0.201 0.000 1.069 126 D HN 0.599 nan 8.370 nan 0.000 0.430 127 L N -0.474 120.775 121.223 0.042 0.000 2.342 127 L HA 0.883 5.222 4.340 -0.001 0.000 0.271 127 L C 0.345 177.219 176.870 0.008 0.000 1.008 127 L CA -0.537 54.315 54.840 0.020 0.000 0.818 127 L CB 1.939 44.002 42.059 0.007 0.000 1.296 127 L HN 0.165 nan 8.230 nan 0.000 0.427 128 A N 2.174 124.994 122.820 -0.001 0.000 2.515 128 A HA 0.816 5.136 4.320 -0.001 0.000 0.298 128 A C -1.466 176.121 177.584 0.005 0.000 1.059 128 A CA -0.480 51.557 52.037 -0.001 0.000 0.698 128 A CB 2.001 20.995 19.000 -0.011 0.000 1.289 128 A HN 0.331 nan 8.150 nan 0.000 0.404 129 V N 2.780 122.704 119.914 0.017 0.000 2.495 129 V HA 0.531 4.651 4.120 -0.001 0.000 0.298 129 V C -0.245 175.889 176.094 0.066 0.000 1.031 129 V CA -0.281 62.044 62.300 0.042 0.000 0.871 129 V CB 1.295 33.138 31.823 0.033 0.000 0.988 129 V HN 0.798 nan 8.190 nan 0.000 0.432 130 L N 3.409 124.677 121.223 0.075 0.000 2.304 130 L HA 0.802 5.141 4.340 -0.001 0.000 0.268 130 L C -0.553 176.356 176.870 0.065 0.000 1.010 130 L CA -1.037 53.836 54.840 0.055 0.000 0.813 130 L CB 1.981 44.048 42.059 0.014 0.000 1.315 130 L HN 0.487 nan 8.230 nan 0.000 0.445 131 K N 1.639 122.031 120.400 -0.013 0.000 2.513 131 K HA 0.673 4.992 4.320 -0.001 0.000 0.251 131 K C -1.507 175.004 176.600 -0.149 0.000 0.939 131 K CA -0.355 55.847 56.287 -0.141 0.000 0.793 131 K CB 1.630 34.046 32.500 -0.140 0.000 1.241 131 K HN 0.550 nan 8.250 nan 0.000 0.431 132 I N -0.246 120.181 120.570 -0.238 0.000 2.730 132 I HA 0.607 4.777 4.170 -0.001 0.000 0.298 132 I C -0.969 175.006 176.117 -0.237 0.000 1.089 132 I CA -0.962 60.196 61.300 -0.237 0.000 1.041 132 I CB 2.565 40.273 38.000 -0.487 0.000 1.235 132 I HN 0.429 nan 8.210 nan 0.000 0.423 133 N N 4.016 122.662 118.700 -0.090 0.000 3.194 133 N HA 0.566 5.306 4.740 -0.001 0.000 0.271 133 N C -0.106 175.441 175.510 0.062 0.000 1.308 133 N CA -0.213 52.812 53.050 -0.041 0.000 1.042 133 N CB 1.370 39.857 38.487 -0.000 0.000 1.310 133 N HN 0.821 nan 8.380 nan 0.000 0.502 134 A N -0.011 122.801 122.820 -0.013 0.000 2.280 134 A HA 0.470 4.789 4.320 -0.001 0.000 0.268 134 A C 1.285 178.920 177.584 0.086 0.000 1.111 134 A CA 0.158 52.290 52.037 0.160 0.000 0.814 134 A CB 0.242 19.256 19.000 0.023 0.000 1.093 134 A HN 0.517 nan 8.150 nan 0.000 0.498 135 T N -4.513 110.102 114.554 0.102 0.000 3.051 135 T HA 0.211 4.561 4.350 -0.001 0.000 0.254 135 T C 1.193 175.919 174.700 0.043 0.000 0.916 135 T CA 0.887 63.019 62.100 0.053 0.000 0.894 135 T CB -0.333 68.564 68.868 0.047 0.000 1.251 135 T HN 1.122 nan 8.240 nan 0.000 0.517 136 G N 1.072 109.907 108.800 0.058 0.000 3.383 136 G HA2 0.525 4.484 3.960 -0.001 0.000 0.251 136 G HA3 0.525 4.484 3.960 -0.001 0.000 0.251 136 G C 0.795 175.717 174.900 0.037 0.000 1.203 136 G CA -0.023 45.102 45.100 0.043 0.000 0.852 136 G HN 1.168 nan 8.290 nan 0.000 0.531 137 G N -0.680 108.138 108.800 0.030 0.000 2.719 137 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.686 137 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.686 137 G C -0.770 174.140 174.900 0.017 0.000 1.201 137 G CA -0.731 44.379 45.100 0.016 0.000 0.768 137 G HN 0.563 nan 8.290 nan 0.000 0.629 138 L N 2.734 123.953 121.223 -0.006 0.000 2.354 138 L HA 0.683 5.022 4.340 -0.001 0.000 0.264 138 L C -1.849 175.013 176.870 -0.012 0.000 1.008 138 L CA -2.156 52.673 54.840 -0.019 0.000 0.819 138 L CB 2.866 44.883 42.059 -0.070 0.000 1.339 138 L HN 0.540 nan 8.230 nan 0.000 0.420 139 P HA 0.222 nan 4.420 nan 0.000 0.285 139 P C -1.046 176.246 177.300 -0.013 0.000 1.259 139 P CA -0.230 62.867 63.100 -0.004 0.000 0.794 139 P CB 1.332 33.035 31.700 0.005 0.000 0.940 140 T N 0.578 115.126 114.554 -0.010 0.000 2.908 140 T HA 0.411 4.760 4.350 -0.001 0.000 0.290 140 T C 0.226 174.918 174.700 -0.013 0.000 1.034 140 T CA -1.028 61.065 62.100 -0.011 0.000 1.010 140 T CB 1.123 69.987 68.868 -0.007 0.000 1.068 140 T HN 0.223 nan 8.240 nan 0.000 0.481 141 I N 2.707 123.268 120.570 -0.015 0.000 2.556 141 I HA 0.299 4.469 4.170 -0.001 0.000 0.284 141 I C -2.157 173.938 176.117 -0.037 0.000 1.114 141 I CA -2.310 58.975 61.300 -0.025 0.000 1.418 141 I CB 0.900 38.886 38.000 -0.024 0.000 1.394 141 I HN 0.565 nan 8.210 nan 0.000 0.552 142 P HA 0.294 nan 4.420 nan 0.000 0.268 142 P C -0.868 176.370 177.300 -0.103 0.000 1.204 142 P CA 0.148 63.211 63.100 -0.062 0.000 0.768 142 P CB 0.486 32.150 31.700 -0.061 0.000 0.842 143 I N 2.786 123.297 120.570 -0.098 0.000 2.478 143 I HA 0.298 4.468 4.170 -0.001 0.000 0.287 143 I C -0.199 175.845 176.117 -0.123 0.000 1.042 143 I CA -0.646 60.565 61.300 -0.150 0.000 1.067 143 I CB 2.118 40.078 38.000 -0.067 0.000 1.233 143 I HN 0.217 nan 8.210 nan 0.000 0.431 144 N N 4.971 123.550 118.700 -0.201 0.000 2.626 144 N HA 0.382 5.121 4.740 -0.001 0.000 0.242 144 N C 0.445 175.947 175.510 -0.014 0.000 1.005 144 N CA -0.282 52.709 53.050 -0.097 0.000 0.905 144 N CB 1.868 40.292 38.487 -0.106 0.000 1.128 144 N HN 0.754 nan 8.380 nan 0.000 0.512 145 A N 3.490 126.370 122.820 0.100 0.000 2.125 145 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 145 A C 1.954 179.651 177.584 0.188 0.000 1.156 145 A CA 1.014 53.195 52.037 0.239 0.000 0.671 145 A CB -0.041 19.049 19.000 0.151 0.000 0.794 145 A HN 0.683 nan 8.150 nan 0.000 0.459 146 R N -1.217 119.348 120.500 0.108 0.000 2.276 146 R HA 0.093 4.433 4.340 -0.001 0.000 0.196 146 R C 0.889 177.239 176.300 0.083 0.000 0.961 146 R CA -0.053 56.093 56.100 0.078 0.000 1.024 146 R CB 0.034 30.361 30.300 0.046 0.000 0.940 146 R HN 0.420 nan 8.270 nan 0.000 0.480 147 R N 1.156 121.714 120.500 0.096 0.000 2.389 147 R HA 0.107 4.446 4.340 -0.001 0.000 0.295 147 R C -0.863 175.498 176.300 0.102 0.000 1.075 147 R CA 0.008 56.146 56.100 0.062 0.000 1.005 147 R CB 1.146 31.442 30.300 -0.007 0.000 0.987 147 R HN -0.109 nan 8.270 nan 0.000 0.452 148 V N 7.096 126.996 119.914 -0.025 0.000 2.357 148 V HA 0.518 4.638 4.120 -0.001 0.000 0.284 148 V C -2.428 173.428 176.094 -0.397 0.000 1.018 148 V CA -2.726 59.506 62.300 -0.114 0.000 0.841 148 V CB 1.518 33.285 31.823 -0.094 0.000 0.991 148 V HN 0.814 nan 8.190 nan 0.000 0.437 149 P HA 0.256 nan 4.420 nan 0.000 0.265 149 P C -1.001 176.113 177.300 -0.310 0.000 1.193 149 P CA 0.417 63.403 63.100 -0.190 0.000 0.765 149 P CB 0.154 31.857 31.700 0.006 0.000 0.823 150 H N 1.457 120.552 119.070 0.041 0.000 2.679 150 H HA 0.374 4.930 4.556 -0.001 0.000 0.367 150 H C 0.445 175.785 175.328 0.021 0.000 1.162 150 H CA -0.884 55.181 56.048 0.029 0.000 1.181 150 H CB 1.117 30.893 29.762 0.022 0.000 1.693 150 H HN 0.299 nan 8.280 nan 0.000 0.538 151 I N 1.318 121.981 120.570 0.155 0.000 2.668 151 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 151 I C 1.308 177.466 176.117 0.068 0.000 1.168 151 I CA 1.378 62.727 61.300 0.081 0.000 1.424 151 I CB 0.312 38.346 38.000 0.058 0.000 1.377 151 I HN 1.020 nan 8.210 nan 0.000 0.560 152 G N 4.053 112.878 108.800 0.042 0.000 2.213 152 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.226 152 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.226 152 G C 0.017 174.935 174.900 0.031 0.000 0.992 152 G CA -0.527 44.590 45.100 0.029 0.000 0.632 152 G HN 0.568 nan 8.290 nan 0.000 0.511 153 D N 0.763 121.191 120.400 0.047 0.000 2.443 153 D HA 0.402 5.042 4.640 -0.001 0.000 0.239 153 D C 0.921 177.212 176.300 -0.016 0.000 1.136 153 D CA 0.048 54.068 54.000 0.033 0.000 0.879 153 D CB 1.548 42.371 40.800 0.038 0.000 1.195 153 D HN 0.186 nan 8.370 nan 0.000 0.443 154 V N 2.616 122.504 119.914 -0.043 0.000 2.614 154 V HA 0.267 4.386 4.120 -0.001 0.000 0.291 154 V C 0.545 176.542 176.094 -0.161 0.000 1.049 154 V CA -0.255 61.969 62.300 -0.127 0.000 1.038 154 V CB 1.108 32.814 31.823 -0.195 0.000 0.980 154 V HN 0.363 nan 8.190 nan 0.000 0.481 155 V N 3.623 123.432 119.914 -0.174 0.000 3.102 155 V HA 0.707 4.827 4.120 -0.001 0.000 0.312 155 V C -0.802 175.188 176.094 -0.172 0.000 1.135 155 V CA -1.013 61.199 62.300 -0.147 0.000 1.022 155 V CB 2.233 34.008 31.823 -0.080 0.000 1.056 155 V HN 0.590 nan 8.190 nan 0.000 0.436 156 L N 2.100 123.246 121.223 -0.127 0.000 2.381 156 L HA 0.852 5.192 4.340 -0.001 0.000 0.274 156 L C 0.129 176.965 176.870 -0.056 0.000 0.988 156 L CA -0.813 53.968 54.840 -0.099 0.000 0.824 156 L CB 1.905 43.913 42.059 -0.085 0.000 1.263 156 L HN 0.961 nan 8.230 nan 0.000 0.410 157 A N 5.204 127.999 122.820 -0.042 0.000 2.274 157 A HA 0.774 5.094 4.320 -0.001 0.000 0.309 157 A C -0.483 177.090 177.584 -0.019 0.000 1.226 157 A CA -0.328 51.693 52.037 -0.026 0.000 0.853 157 A CB 0.350 19.336 19.000 -0.024 0.000 1.146 157 A HN 0.676 nan 8.150 nan 0.000 0.518 158 I N 2.826 123.385 120.570 -0.017 0.000 2.410 158 I HA 0.626 4.795 4.170 -0.001 0.000 0.286 158 I C 0.628 176.732 176.117 -0.021 0.000 1.009 158 I CA -0.092 61.199 61.300 -0.015 0.000 1.111 158 I CB 1.842 39.834 38.000 -0.013 0.000 1.262 158 I HN 0.812 nan 8.210 nan 0.000 0.443 159 G N 4.412 113.197 108.800 -0.025 0.000 2.634 159 G HA2 0.201 4.160 3.960 -0.001 0.000 0.309 159 G HA3 0.201 4.160 3.960 -0.001 0.000 0.309 159 G C -1.631 173.241 174.900 -0.046 0.000 1.299 159 G CA -0.637 44.436 45.100 -0.045 0.000 0.798 159 G HN 0.567 nan 8.290 nan 0.000 0.490 160 N N 1.091 119.743 118.700 -0.081 0.000 2.918 160 N HA 0.389 5.129 4.740 -0.001 0.000 0.270 160 N C -2.730 172.717 175.510 -0.105 0.000 1.536 160 N CA -1.394 51.611 53.050 -0.075 0.000 0.877 160 N CB 1.508 39.934 38.487 -0.102 0.000 1.190 160 N HN 0.014 nan 8.380 nan 0.000 0.492 161 P HA -0.008 nan 4.420 nan 0.000 0.267 161 P C -0.665 176.648 177.300 0.022 0.000 1.209 161 P CA 0.527 63.565 63.100 -0.104 0.000 0.763 161 P CB -0.129 31.590 31.700 0.032 0.000 0.816 162 Y N 1.922 122.223 120.300 0.002 0.000 3.875 162 Y HA -0.382 4.168 4.550 -0.001 0.000 0.216 162 Y C 1.297 177.222 175.900 0.042 0.000 1.148 162 Y CA 1.046 59.179 58.100 0.055 0.000 1.629 162 Y CB -2.595 35.905 38.460 0.066 0.000 1.506 162 Y HN 0.598 nan 8.280 nan 0.000 0.629 163 N N -0.614 118.141 118.700 0.092 0.000 2.708 163 N HA -0.272 4.468 4.740 -0.001 0.000 0.251 163 N C 0.614 176.191 175.510 0.112 0.000 1.123 163 N CA 0.562 53.669 53.050 0.095 0.000 0.739 163 N CB -0.895 37.674 38.487 0.137 0.000 1.113 163 N HN 0.611 nan 8.380 nan 0.000 0.561 164 L N -0.149 121.144 121.223 0.116 0.000 2.465 164 L HA 0.153 4.492 4.340 -0.001 0.000 0.224 164 L C 1.414 178.328 176.870 0.072 0.000 1.145 164 L CA 0.986 55.884 54.840 0.096 0.000 0.834 164 L CB -0.261 41.860 42.059 0.104 0.000 0.944 164 L HN 0.485 nan 8.230 nan 0.000 0.451 165 G N -0.278 108.560 108.800 0.064 0.000 2.440 165 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.684 165 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.684 165 G C -0.875 174.046 174.900 0.036 0.000 1.309 165 G CA -0.778 44.354 45.100 0.053 0.000 0.931 165 G HN 0.059 nan 8.290 nan 0.000 0.612 166 Q N -0.129 119.688 119.800 0.029 0.000 2.263 166 Q HA 0.459 4.798 4.340 -0.001 0.000 0.289 166 Q C 0.586 176.599 176.000 0.021 0.000 1.061 166 Q CA 0.953 56.766 55.803 0.016 0.000 0.927 166 Q CB 0.306 29.054 28.738 0.017 0.000 1.154 166 Q HN 1.294 nan 8.270 nan 0.000 0.378 167 T N 2.462 117.025 114.554 0.015 0.000 2.906 167 T HA 0.630 4.979 4.350 -0.001 0.000 0.295 167 T C -0.650 174.058 174.700 0.014 0.000 1.061 167 T CA -0.967 61.146 62.100 0.022 0.000 1.000 167 T CB 1.043 69.931 68.868 0.033 0.000 1.103 167 T HN 0.447 nan 8.240 nan 0.000 0.486 168 I N 3.662 124.243 120.570 0.019 0.000 2.404 168 I HA 0.503 4.673 4.170 -0.001 0.000 0.293 168 I C 0.548 176.673 176.117 0.014 0.000 0.992 168 I CA -0.523 60.785 61.300 0.013 0.000 1.149 168 I CB 1.259 39.273 38.000 0.023 0.000 1.315 168 I HN 1.032 nan 8.210 nan 0.000 0.446 169 T N 3.028 117.581 114.554 -0.001 0.000 2.893 169 T HA 0.763 5.112 4.350 -0.001 0.000 0.291 169 T C -0.611 174.070 174.700 -0.031 0.000 1.028 169 T CA -0.862 61.236 62.100 -0.004 0.000 0.995 169 T CB 2.318 71.185 68.868 -0.002 0.000 1.051 169 T HN 0.557 nan 8.240 nan 0.000 0.470 170 Q N 0.883 120.661 119.800 -0.038 0.000 2.377 170 Q HA 0.864 5.203 4.340 -0.001 0.000 0.271 170 Q C -0.171 175.781 176.000 -0.081 0.000 1.077 170 Q CA -0.758 54.989 55.803 -0.094 0.000 0.820 170 Q CB 1.979 30.626 28.738 -0.152 0.000 1.347 170 Q HN 1.061 nan 8.270 nan 0.000 0.444 171 G N 1.321 110.058 108.800 -0.106 0.000 2.793 171 G HA2 0.672 4.632 3.960 -0.001 0.000 0.248 171 G HA3 0.672 4.632 3.960 -0.001 0.000 0.248 171 G C -1.201 173.643 174.900 -0.092 0.000 1.198 171 G CA -0.444 44.608 45.100 -0.080 0.000 0.865 171 G HN 1.077 nan 8.290 nan 0.000 0.534 172 I N -2.268 118.262 120.570 -0.068 0.000 3.174 172 I HA 0.648 4.818 4.170 -0.001 0.000 0.313 172 I C -0.880 175.212 176.117 -0.041 0.000 1.155 172 I CA -1.449 59.819 61.300 -0.053 0.000 0.977 172 I CB 2.342 40.322 38.000 -0.033 0.000 1.248 172 I HN 0.356 nan 8.210 nan 0.000 0.453 173 I N 2.358 122.916 120.570 -0.020 0.000 2.379 173 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 173 I C 0.896 177.010 176.117 -0.005 0.000 1.063 173 I CA 0.237 61.534 61.300 -0.005 0.000 1.351 173 I CB 1.361 39.373 38.000 0.021 0.000 1.410 173 I HN 0.677 nan 8.210 nan 0.000 0.505 174 S N 4.778 120.464 115.700 -0.025 0.000 2.446 174 S HA 0.246 4.716 4.470 -0.001 0.000 0.225 174 S C 0.571 175.167 174.600 -0.006 0.000 1.016 174 S CA 0.527 58.708 58.200 -0.031 0.000 0.943 174 S CB 0.190 63.345 63.200 -0.075 0.000 0.786 174 S HN 0.832 nan 8.310 nan 0.000 0.508 175 A N 0.302 123.133 122.820 0.018 0.000 2.567 175 A HA 0.590 4.910 4.320 -0.001 0.000 0.291 175 A C -0.607 177.023 177.584 0.077 0.000 1.048 175 A CA -0.634 51.431 52.037 0.046 0.000 0.661 175 A CB 0.480 19.509 19.000 0.049 0.000 1.288 175 A HN 0.215 nan 8.150 nan 0.000 0.424 176 T N -2.266 112.336 114.554 0.079 0.000 2.887 176 T HA 0.697 5.047 4.350 -0.001 0.000 0.292 176 T C 0.844 175.594 174.700 0.083 0.000 1.087 176 T CA 0.145 62.296 62.100 0.085 0.000 1.009 176 T CB 1.239 70.143 68.868 0.060 0.000 1.203 176 T HN 2.651 nan 8.240 nan 0.000 0.518 177 G N 0.791 109.635 108.800 0.073 0.000 2.305 177 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.287 177 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.287 177 G C -0.056 174.893 174.900 0.082 0.000 1.036 177 G CA 0.204 45.335 45.100 0.052 0.000 0.887 177 G HN 0.821 nan 8.290 nan 0.000 0.505 178 R N 0.249 120.840 120.500 0.151 0.000 2.368 178 R HA 0.536 4.875 4.340 -0.001 0.000 0.302 178 R C 1.959 178.375 176.300 0.194 0.000 1.002 178 R CA -0.850 55.353 56.100 0.172 0.000 0.929 178 R CB 0.455 30.915 30.300 0.266 0.000 1.073 178 R HN 0.386 nan 8.270 nan 0.000 0.464 179 I N 0.505 121.142 120.570 0.111 0.000 3.176 179 I HA 0.210 4.379 4.170 -0.001 0.000 0.275 179 I C 0.724 176.919 176.117 0.130 0.000 1.298 179 I CA 1.372 62.747 61.300 0.125 0.000 1.445 179 I CB -1.635 36.395 38.000 0.050 0.000 1.075 179 I HN 0.683 nan 8.210 nan 0.000 0.482 180 G N 1.673 110.357 108.800 -0.193 0.000 2.484 180 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.225 180 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.225 180 G C 0.171 174.603 174.900 -0.779 0.000 1.250 180 G CA 0.046 44.537 45.100 -1.014 0.000 0.926 180 G HN 0.414 nan 8.290 nan 0.000 0.581 181 L N 0.952 121.764 121.223 -0.685 0.000 2.201 181 L HA 0.337 4.676 4.340 -0.001 0.000 0.212 181 L C 0.879 177.721 176.870 -0.047 0.000 1.105 181 L CA 2.086 56.821 54.840 -0.175 0.000 0.775 181 L CB -0.244 41.713 42.059 -0.170 0.000 0.913 181 L HN 0.618 nan 8.230 nan 0.000 0.440 182 N N -0.825 117.828 118.700 -0.078 0.000 2.454 182 N HA 0.324 5.064 4.740 -0.001 0.000 0.291 182 N C -2.545 172.963 175.510 -0.004 0.000 1.079 182 N CA -1.110 51.926 53.050 -0.022 0.000 0.893 182 N CB 1.986 40.456 38.487 -0.029 0.000 1.512 182 N HN -0.116 nan 8.380 nan 0.000 0.497 183 P HA 0.206 nan 4.420 nan 0.000 0.296 183 P C -0.565 176.744 177.300 0.015 0.000 1.295 183 P CA 0.270 63.379 63.100 0.016 0.000 0.754 183 P CB 0.240 31.953 31.700 0.021 0.000 1.311 184 T N -0.900 113.664 114.554 0.016 0.000 3.357 184 T HA 0.066 4.415 4.350 -0.001 0.000 0.422 184 T C 0.336 175.047 174.700 0.018 0.000 0.768 184 T CA 1.284 63.393 62.100 0.016 0.000 2.153 184 T CB -2.240 66.637 68.868 0.015 0.000 1.688 184 T HN 1.041 nan 8.240 nan 0.000 0.659 185 G N 0.767 109.577 108.800 0.017 0.000 2.596 185 G HA2 0.273 4.233 3.960 -0.001 0.000 0.233 185 G HA3 0.273 4.233 3.960 -0.001 0.000 0.233 185 G C -0.218 174.692 174.900 0.016 0.000 2.234 185 G CA -0.270 44.840 45.100 0.018 0.000 0.878 185 G HN 0.886 nan 8.290 nan 0.000 0.491 186 R N -0.483 120.020 120.500 0.005 0.000 2.827 186 R HA 0.721 5.061 4.340 -0.001 0.000 0.269 186 R C 0.148 176.431 176.300 -0.030 0.000 1.048 186 R CA 0.023 56.124 56.100 0.002 0.000 1.173 186 R CB 0.577 30.873 30.300 -0.006 0.000 1.070 186 R HN 0.424 nan 8.270 nan 0.000 0.498 187 Q N -0.262 119.511 119.800 -0.044 0.000 2.832 187 Q HA 0.341 4.681 4.340 -0.001 0.000 0.331 187 Q C -1.828 174.071 176.000 -0.169 0.000 0.833 187 Q CA -0.826 54.877 55.803 -0.167 0.000 0.794 187 Q CB 1.449 29.987 28.738 -0.334 0.000 1.387 187 Q HN 0.724 nan 8.270 nan 0.000 0.508 188 N N 0.434 118.953 118.700 -0.302 0.000 2.626 188 N HA 0.475 5.214 4.740 -0.001 0.000 0.249 188 N C -1.974 173.377 175.510 -0.265 0.000 1.021 188 N CA -0.032 52.905 53.050 -0.189 0.000 0.886 188 N CB 0.342 38.733 38.487 -0.161 0.000 1.149 188 N HN 0.331 nan 8.380 nan 0.000 0.517 189 F N 1.587 121.544 119.950 0.012 0.000 2.507 189 F HA 0.524 5.050 4.527 -0.001 0.000 0.327 189 F C 0.023 175.896 175.800 0.123 0.000 1.068 189 F CA -0.896 57.145 58.000 0.068 0.000 0.965 189 F CB 1.483 40.516 39.000 0.056 0.000 1.192 189 F HN 0.201 nan 8.300 nan 0.000 0.476 190 L N 2.504 123.980 121.223 0.421 0.000 2.295 190 L HA 0.465 4.804 4.340 -0.001 0.000 0.285 190 L C -0.719 176.314 176.870 0.271 0.000 1.035 190 L CA -0.408 54.589 54.840 0.261 0.000 0.806 190 L CB 1.349 43.519 42.059 0.185 0.000 1.214 190 L HN 0.607 nan 8.230 nan 0.000 0.426 191 Q N 2.806 122.695 119.800 0.147 0.000 2.282 191 Q HA 0.469 4.808 4.340 -0.001 0.000 0.260 191 Q C -1.190 174.747 176.000 -0.106 0.000 0.964 191 Q CA -0.388 55.382 55.803 -0.055 0.000 0.880 191 Q CB 2.042 30.739 28.738 -0.070 0.000 1.286 191 Q HN 0.659 nan 8.270 nan 0.000 0.445 192 T N 0.666 115.101 114.554 -0.199 0.000 2.883 192 T HA 0.231 4.580 4.350 -0.001 0.000 0.301 192 T C -0.926 173.678 174.700 -0.160 0.000 1.158 192 T CA -0.599 61.421 62.100 -0.134 0.000 1.007 192 T CB 1.074 69.893 68.868 -0.082 0.000 1.186 192 T HN 0.761 nan 8.240 nan 0.000 0.499 193 D N 1.381 121.715 120.400 -0.111 0.000 2.424 193 D HA 0.299 4.938 4.640 -0.001 0.000 0.220 193 D C 0.518 176.776 176.300 -0.071 0.000 1.150 193 D CA -0.346 53.596 54.000 -0.098 0.000 0.831 193 D CB -0.091 40.662 40.800 -0.079 0.000 0.981 193 D HN 0.580 nan 8.370 nan 0.000 0.500 194 A N 0.513 123.290 122.820 -0.071 0.000 2.396 194 A HA 0.380 4.700 4.320 -0.001 0.000 0.279 194 A C 0.588 178.146 177.584 -0.042 0.000 1.165 194 A CA -0.429 51.575 52.037 -0.054 0.000 0.824 194 A CB 0.124 19.089 19.000 -0.058 0.000 1.100 194 A HN 0.142 nan 8.150 nan 0.000 0.516 195 S N 1.941 117.626 115.700 -0.024 0.000 2.885 195 S HA 0.056 4.525 4.470 -0.001 0.000 0.334 195 S C 0.038 174.635 174.600 -0.005 0.000 1.224 195 S CA 0.723 58.919 58.200 -0.007 0.000 1.080 195 S CB -0.473 62.735 63.200 0.014 0.000 0.801 195 S HN 0.516 nan 8.310 nan 0.000 0.510 196 I N 4.569 125.135 120.570 -0.006 0.000 2.418 196 I HA 0.348 4.517 4.170 -0.001 0.000 0.287 196 I C 0.134 176.253 176.117 0.003 0.000 1.008 196 I CA -0.475 60.820 61.300 -0.008 0.000 1.104 196 I CB 1.286 39.277 38.000 -0.015 0.000 1.264 196 I HN 0.552 nan 8.210 nan 0.000 0.438 197 N N 2.660 121.346 118.700 -0.025 0.000 2.653 197 N HA 0.268 5.007 4.740 -0.001 0.000 0.294 197 N C -0.815 174.584 175.510 -0.184 0.000 1.305 197 N CA -0.851 52.161 53.050 -0.064 0.000 0.827 197 N CB 1.150 39.618 38.487 -0.031 0.000 1.415 197 N HN 0.510 nan 8.380 nan 0.000 0.546 198 H N -0.565 118.248 119.070 -0.427 0.000 3.091 198 H HA 0.271 4.827 4.556 -0.001 0.000 0.289 198 H C 1.039 176.106 175.328 -0.436 0.000 0.995 198 H CA 1.783 57.597 56.048 -0.390 0.000 1.461 198 H CB -0.396 29.128 29.762 -0.397 0.000 1.510 198 H HN 0.832 nan 8.280 nan 0.000 0.546 199 G N 4.503 112.890 108.800 -0.689 0.000 2.480 199 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.193 199 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.193 199 G C 1.324 176.054 174.900 -0.285 0.000 1.004 199 G CA 0.136 44.916 45.100 -0.534 0.000 0.696 199 G HN 0.587 nan 8.290 nan 0.000 0.478 200 N N 1.039 119.618 118.700 -0.202 0.000 2.331 200 N HA 0.031 4.771 4.740 -0.001 0.000 0.180 200 N C 0.992 176.461 175.510 -0.068 0.000 1.019 200 N CA 0.932 53.918 53.050 -0.107 0.000 0.881 200 N CB -0.072 38.376 38.487 -0.065 0.000 0.972 200 N HN 0.405 nan 8.380 nan 0.000 0.435 201 S N -0.587 115.086 115.700 -0.046 0.000 2.573 201 S HA 0.191 4.661 4.470 -0.001 0.000 0.297 201 S C 1.422 175.987 174.600 -0.059 0.000 1.280 201 S CA 0.782 58.991 58.200 0.015 0.000 1.061 201 S CB 0.552 63.837 63.200 0.141 0.000 0.812 201 S HN 0.599 nan 8.310 nan 0.000 0.500 202 G N 2.067 110.850 108.800 -0.028 0.000 2.205 202 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.261 202 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.261 202 G C 0.434 175.317 174.900 -0.030 0.000 0.980 202 G CA 0.076 45.147 45.100 -0.049 0.000 0.632 202 G HN 1.119 nan 8.290 nan 0.000 0.533 203 G N -0.127 108.658 108.800 -0.025 0.000 2.563 203 G HA2 0.750 4.710 3.960 -0.001 0.000 0.283 203 G HA3 0.750 4.710 3.960 -0.001 0.000 0.283 203 G C 0.316 175.217 174.900 0.001 0.000 1.309 203 G CA 0.392 45.479 45.100 -0.021 0.000 1.022 203 G HN 1.508 nan 8.290 nan 0.000 0.501 204 A N -0.807 122.010 122.820 -0.004 0.000 2.303 204 A HA 0.682 5.001 4.320 -0.001 0.000 0.317 204 A C -0.550 177.033 177.584 -0.002 0.000 1.149 204 A CA -0.548 51.489 52.037 0.001 0.000 0.822 204 A CB 1.006 19.999 19.000 -0.011 0.000 1.131 204 A HN 0.592 nan 8.150 nan 0.000 0.493 205 L N 3.618 124.844 121.223 0.005 0.000 2.343 205 L HA 0.615 4.954 4.340 -0.001 0.000 0.278 205 L C -0.775 176.080 176.870 -0.024 0.000 0.996 205 L CA -0.633 54.204 54.840 -0.004 0.000 0.831 205 L CB 1.427 43.499 42.059 0.022 0.000 1.232 205 L HN 0.729 nan 8.230 nan 0.000 0.413 206 V N 1.517 121.404 119.914 -0.046 0.000 3.001 206 V HA 0.645 4.765 4.120 -0.001 0.000 0.314 206 V C -0.450 175.599 176.094 -0.075 0.000 1.099 206 V CA -0.952 61.308 62.300 -0.067 0.000 0.989 206 V CB 1.902 33.688 31.823 -0.061 0.000 1.040 206 V HN 0.843 nan 8.190 nan 0.000 0.434 207 N N 1.028 119.680 118.700 -0.079 0.000 2.431 207 N HA 0.248 4.988 4.740 -0.001 0.000 0.289 207 N C 1.197 176.674 175.510 -0.054 0.000 1.277 207 N CA -0.011 52.997 53.050 -0.071 0.000 0.972 207 N CB 0.210 38.664 38.487 -0.055 0.000 1.143 207 N HN 0.985 nan 8.380 nan 0.000 0.578 208 S N -1.386 114.299 115.700 -0.026 0.000 2.500 208 S HA -0.033 4.436 4.470 -0.001 0.000 0.239 208 S C 1.301 175.941 174.600 0.067 0.000 0.989 208 S CA 0.407 58.646 58.200 0.065 0.000 0.951 208 S CB -0.767 62.536 63.200 0.171 0.000 0.759 208 S HN 0.523 nan 8.310 nan 0.000 0.523 209 L N 0.333 121.567 121.223 0.018 0.000 2.607 209 L HA 0.384 4.724 4.340 -0.001 0.000 0.228 209 L C 1.868 178.731 176.870 -0.012 0.000 1.123 209 L CA 0.319 55.163 54.840 0.007 0.000 0.890 209 L CB -0.443 41.611 42.059 -0.009 0.000 1.103 209 L HN 0.550 nan 8.230 nan 0.000 0.468 210 G N 0.350 109.137 108.800 -0.022 0.000 2.176 210 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 210 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 210 G C 0.076 174.934 174.900 -0.070 0.000 0.979 210 G CA -0.264 44.816 45.100 -0.034 0.000 0.641 210 G HN 0.439 nan 8.290 nan 0.000 0.530 211 E N -0.059 120.082 120.200 -0.097 0.000 2.360 211 E HA 0.406 4.755 4.350 -0.001 0.000 0.269 211 E C 0.377 176.846 176.600 -0.219 0.000 1.022 211 E CA -0.726 55.572 56.400 -0.170 0.000 0.887 211 E CB 1.239 30.823 29.700 -0.193 0.000 0.990 211 E HN 0.239 nan 8.360 nan 0.000 0.426 212 L N 4.133 125.188 121.223 -0.281 0.000 2.477 212 L HA -0.043 4.297 4.340 -0.001 0.000 0.272 212 L C 0.515 177.145 176.870 -0.399 0.000 1.157 212 L CA 0.692 55.377 54.840 -0.257 0.000 0.889 212 L CB 0.402 42.346 42.059 -0.192 0.000 1.158 212 L HN 0.722 nan 8.230 nan 0.000 0.473 213 M N 3.406 122.927 119.600 -0.132 0.000 2.615 213 M HA 0.408 4.887 4.480 -0.001 0.000 0.262 213 M C 0.795 177.244 176.300 0.247 0.000 1.198 213 M CA 0.683 56.010 55.300 0.045 0.000 1.165 213 M CB -0.210 32.407 32.600 0.029 0.000 1.310 213 M HN 0.708 nan 8.290 nan 0.000 0.494 214 G N 0.088 108.977 108.800 0.150 0.000 2.441 214 G HA2 0.471 4.431 3.960 -0.001 0.000 0.294 214 G HA3 0.471 4.431 3.960 -0.001 0.000 0.294 214 G C -1.649 173.319 174.900 0.114 0.000 1.393 214 G CA -0.685 44.516 45.100 0.168 0.000 0.796 214 G HN -0.019 nan 8.290 nan 0.000 0.494 215 I N 1.437 122.079 120.570 0.119 0.000 2.328 215 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 215 I C 0.018 176.208 176.117 0.121 0.000 1.012 215 I CA -0.987 60.370 61.300 0.095 0.000 1.195 215 I CB 0.520 38.571 38.000 0.085 0.000 1.350 215 I HN 0.440 nan 8.210 nan 0.000 0.464 216 N N 3.939 122.693 118.700 0.091 0.000 2.440 216 N HA 0.074 4.814 4.740 -0.001 0.000 0.265 216 N C 0.758 176.347 175.510 0.132 0.000 1.239 216 N CA 0.348 53.458 53.050 0.101 0.000 0.909 216 N CB 1.238 39.756 38.487 0.051 0.000 1.066 216 N HN 0.647 nan 8.380 nan 0.000 0.474 217 T N 1.889 116.554 114.554 0.185 0.000 2.847 217 T HA 0.351 4.700 4.350 -0.001 0.000 0.237 217 T C 0.361 175.166 174.700 0.175 0.000 1.049 217 T CA -0.373 61.865 62.100 0.230 0.000 1.107 217 T CB 0.124 69.172 68.868 0.299 0.000 2.638 217 T HN 0.120 nan 8.240 nan 0.000 0.487 218 L N 1.224 122.510 121.223 0.106 0.000 2.540 218 L HA 0.583 4.923 4.340 -0.001 0.000 0.215 218 L C 0.321 177.259 176.870 0.112 0.000 1.204 218 L CA 0.441 55.305 54.840 0.040 0.000 0.841 218 L CB 0.994 43.010 42.059 -0.072 0.000 1.420 218 L HN 0.624 nan 8.230 nan 0.000 0.519 219 S N -1.112 114.651 115.700 0.104 0.000 2.564 219 S HA 0.436 4.905 4.470 -0.001 0.000 0.274 219 S C -0.980 173.738 174.600 0.196 0.000 1.124 219 S CA -0.669 57.619 58.200 0.148 0.000 0.869 219 S CB 0.511 63.750 63.200 0.065 0.000 1.105 219 S HN 0.219 nan 8.310 nan 0.000 0.472 220 F N 3.663 123.662 119.950 0.082 0.000 2.502 220 F HA 0.221 4.747 4.527 -0.001 0.000 0.361 220 F C 1.318 177.134 175.800 0.027 0.000 1.157 220 F CA 0.131 58.180 58.000 0.081 0.000 1.096 220 F CB 0.355 39.404 39.000 0.081 0.000 1.141 220 F HN 0.700 nan 8.300 nan 0.000 0.579 221 D N 2.883 123.249 120.400 -0.057 0.000 2.149 221 D HA -0.035 4.605 4.640 -0.001 0.000 0.206 221 D C 0.380 176.652 176.300 -0.046 0.000 0.967 221 D CA 1.010 54.992 54.000 -0.030 0.000 0.848 221 D CB 0.324 41.093 40.800 -0.052 0.000 0.998 221 D HN 0.336 nan 8.370 nan 0.000 0.474 222 K N 0.365 120.673 120.400 -0.154 0.000 2.616 222 K HA 0.126 4.446 4.320 -0.001 0.000 0.255 222 K C -1.358 175.129 176.600 -0.189 0.000 0.995 222 K CA -0.286 55.940 56.287 -0.103 0.000 0.860 222 K CB 1.913 34.373 32.500 -0.066 0.000 1.264 222 K HN -0.217 nan 8.250 nan 0.000 0.451 223 S N 4.112 119.768 115.700 -0.073 0.000 2.429 223 S HA 0.124 4.594 4.470 -0.001 0.000 0.292 223 S C 0.314 174.901 174.600 -0.022 0.000 1.183 223 S CA 0.576 58.760 58.200 -0.027 0.000 1.088 223 S CB -0.526 62.804 63.200 0.217 0.000 1.018 223 S HN 0.895 nan 8.310 nan 0.000 0.511 224 N N 3.307 121.969 118.700 -0.064 0.000 1.527 224 N HA -0.283 4.457 4.740 -0.001 0.000 0.109 224 N C -0.850 174.639 175.510 -0.034 0.000 0.829 224 N CA 1.756 54.783 53.050 -0.038 0.000 0.846 224 N CB -0.607 37.878 38.487 -0.004 0.000 0.864 224 N HN 0.754 nan 8.380 nan 0.000 0.691 225 D N -0.482 119.907 120.400 -0.018 0.000 2.638 225 D HA 0.563 5.203 4.640 -0.001 0.000 0.245 225 D C 0.447 176.745 176.300 -0.004 0.000 1.176 225 D CA 0.642 54.633 54.000 -0.015 0.000 0.996 225 D CB -0.171 40.620 40.800 -0.014 0.000 1.012 225 D HN 0.590 nan 8.370 nan 0.000 0.515 226 G N 1.861 110.661 108.800 0.001 0.000 2.789 226 G HA2 0.118 4.077 3.960 -0.001 0.000 0.164 226 G HA3 0.118 4.077 3.960 -0.001 0.000 0.164 226 G C 0.113 175.021 174.900 0.014 0.000 1.279 226 G CA -0.280 44.826 45.100 0.010 0.000 0.741 226 G HN 0.329 nan 8.290 nan 0.000 0.685 227 E N 0.195 120.409 120.200 0.023 0.000 2.440 227 E HA 0.558 4.907 4.350 -0.001 0.000 0.263 227 E C -1.406 175.217 176.600 0.038 0.000 0.938 227 E CA -0.747 55.670 56.400 0.029 0.000 0.831 227 E CB 0.928 30.649 29.700 0.035 0.000 1.456 227 E HN 0.104 nan 8.360 nan 0.000 0.427 228 T N 1.766 116.346 114.554 0.043 0.000 2.788 228 T HA 0.455 4.805 4.350 -0.001 0.000 0.296 228 T C -2.379 172.369 174.700 0.079 0.000 1.009 228 T CA -1.605 60.528 62.100 0.054 0.000 0.949 228 T CB 0.491 69.383 68.868 0.039 0.000 0.946 228 T HN 0.326 nan 8.240 nan 0.000 0.453 229 P HA 0.265 nan 4.420 nan 0.000 0.271 229 P C -0.664 176.687 177.300 0.086 0.000 1.216 229 P CA -0.243 62.945 63.100 0.146 0.000 0.776 229 P CB 0.868 32.773 31.700 0.341 0.000 0.881 230 E N 0.850 121.073 120.200 0.039 0.000 2.222 230 E HA 0.430 4.780 4.350 -0.001 0.000 0.267 230 E C 0.320 176.909 176.600 -0.019 0.000 0.884 230 E CA -0.685 55.725 56.400 0.016 0.000 0.764 230 E CB 0.829 30.536 29.700 0.012 0.000 1.169 230 E HN 0.740 nan 8.360 nan 0.000 0.413 231 G N 4.432 113.215 108.800 -0.028 0.000 2.221 231 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.265 231 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.265 231 G C -0.093 174.732 174.900 -0.125 0.000 1.041 231 G CA 0.450 45.512 45.100 -0.064 0.000 0.807 231 G HN 0.497 nan 8.290 nan 0.000 0.502 232 I N 0.798 121.281 120.570 -0.145 0.000 2.466 232 I HA 0.580 4.749 4.170 -0.001 0.000 0.279 232 I C 0.645 176.539 176.117 -0.373 0.000 1.033 232 I CA -0.354 60.767 61.300 -0.298 0.000 1.123 232 I CB 1.554 39.376 38.000 -0.297 0.000 1.237 232 I HN 0.224 nan 8.210 nan 0.000 0.460 233 G N 5.024 113.507 108.800 -0.530 0.000 2.574 233 G HA2 0.802 4.762 3.960 -0.001 0.000 0.299 233 G HA3 0.802 4.762 3.960 -0.001 0.000 0.299 233 G C -1.439 173.038 174.900 -0.706 0.000 1.298 233 G CA -0.392 44.430 45.100 -0.463 0.000 0.952 233 G HN 0.272 nan 8.290 nan 0.000 0.477 234 F N -0.056 119.858 119.950 -0.060 0.000 2.579 234 F HA 0.813 5.340 4.527 -0.001 0.000 0.324 234 F C 0.469 176.290 175.800 0.036 0.000 1.058 234 F CA -0.726 57.228 58.000 -0.077 0.000 0.944 234 F CB 2.836 41.613 39.000 -0.371 0.000 1.245 234 F HN 0.707 nan 8.300 nan 0.000 0.477 235 A N 1.708 124.753 122.820 0.376 0.000 2.515 235 A HA 0.786 5.105 4.320 -0.001 0.000 0.298 235 A C -1.267 176.570 177.584 0.422 0.000 1.059 235 A CA -0.665 51.566 52.037 0.324 0.000 0.698 235 A CB 1.070 20.182 19.000 0.186 0.000 1.289 235 A HN 0.692 nan 8.150 nan 0.000 0.404 236 I N 2.400 123.151 120.570 0.302 0.000 2.416 236 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 236 I C -2.101 174.068 176.117 0.087 0.000 1.051 236 I CA -1.727 59.649 61.300 0.126 0.000 1.375 236 I CB 1.393 39.421 38.000 0.048 0.000 1.407 236 I HN 0.364 nan 8.210 nan 0.000 0.516 237 P HA -0.099 nan 4.420 nan 0.000 0.264 237 P C 0.546 177.835 177.300 -0.019 0.000 1.183 237 P CA 0.068 63.170 63.100 0.004 0.000 0.763 237 P CB 0.251 31.892 31.700 -0.099 0.000 0.807 238 F N 2.552 122.494 119.950 -0.013 0.000 2.202 238 F HA -0.236 4.291 4.527 -0.001 0.000 0.301 238 F C 1.640 177.424 175.800 -0.028 0.000 1.082 238 F CA 1.322 59.312 58.000 -0.018 0.000 1.313 238 F CB -1.100 37.890 39.000 -0.017 0.000 1.024 238 F HN 0.200 nan 8.300 nan 0.000 0.495 239 Q N 1.008 120.209 119.800 -0.998 0.000 2.124 239 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 239 Q C 2.517 178.335 176.000 -0.303 0.000 0.977 239 Q CA 1.339 56.721 55.803 -0.702 0.000 0.850 239 Q CB -0.587 27.707 28.738 -0.740 0.000 0.901 239 Q HN 0.592 nan 8.270 nan 0.000 0.429 240 L N -0.016 121.060 121.223 -0.245 0.000 2.179 240 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 240 L C 2.009 178.815 176.870 -0.106 0.000 1.096 240 L CA 1.059 55.802 54.840 -0.162 0.000 0.779 240 L CB -0.395 41.563 42.059 -0.168 0.000 0.922 240 L HN 0.086 nan 8.230 nan 0.000 0.443 241 A N -0.912 121.866 122.820 -0.070 0.000 1.969 241 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 241 A C 2.172 179.747 177.584 -0.014 0.000 1.169 241 A CA 1.957 53.981 52.037 -0.021 0.000 0.635 241 A CB -0.695 18.323 19.000 0.031 0.000 0.810 241 A HN 0.418 nan 8.150 nan 0.000 0.445 242 T N -0.323 114.225 114.554 -0.011 0.000 2.812 242 T HA -0.068 4.281 4.350 -0.001 0.000 0.264 242 T C 1.936 176.613 174.700 -0.039 0.000 1.042 242 T CA 1.483 63.581 62.100 -0.003 0.000 1.140 242 T CB -0.140 68.747 68.868 0.032 0.000 0.870 242 T HN 0.485 nan 8.240 nan 0.000 0.445 243 K N 0.546 120.909 120.400 -0.062 0.000 2.147 243 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 243 K C 2.020 178.582 176.600 -0.062 0.000 1.049 243 K CA 0.844 57.091 56.287 -0.066 0.000 0.936 243 K CB -0.087 32.364 32.500 -0.081 0.000 0.722 243 K HN 0.275 nan 8.250 nan 0.000 0.446 244 I N 1.138 121.672 120.570 -0.060 0.000 2.333 244 I HA -0.194 3.976 4.170 -0.001 0.000 0.246 244 I C 2.408 178.493 176.117 -0.053 0.000 1.106 244 I CA 1.052 62.320 61.300 -0.053 0.000 1.411 244 I CB -0.798 37.173 38.000 -0.048 0.000 1.082 244 I HN 0.265 nan 8.210 nan 0.000 0.420 245 M N 0.948 120.516 119.600 -0.053 0.000 2.065 245 M HA -0.271 4.209 4.480 -0.001 0.000 0.259 245 M C 1.776 178.006 176.300 -0.116 0.000 1.069 245 M CA 2.092 57.348 55.300 -0.072 0.000 1.110 245 M CB -0.281 32.284 32.600 -0.059 0.000 1.328 245 M HN 0.092 nan 8.290 nan 0.000 0.405 246 D N 0.641 120.977 120.400 -0.105 0.000 2.123 246 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 246 D C 1.923 178.162 176.300 -0.102 0.000 0.992 246 D CA 1.472 55.401 54.000 -0.118 0.000 0.833 246 D CB -0.310 40.440 40.800 -0.084 0.000 0.954 246 D HN 0.490 nan 8.370 nan 0.000 0.455 247 K N 0.097 120.452 120.400 -0.075 0.000 2.097 247 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 247 K C 2.332 178.898 176.600 -0.057 0.000 1.050 247 K CA 0.448 56.701 56.287 -0.057 0.000 0.938 247 K CB -0.042 32.431 32.500 -0.044 0.000 0.718 247 K HN 0.154 nan 8.250 nan 0.000 0.442 248 L N 0.425 121.610 121.223 -0.064 0.000 2.027 248 L HA -0.190 4.150 4.340 -0.001 0.000 0.206 248 L C 2.259 179.084 176.870 -0.074 0.000 1.074 248 L CA 0.873 55.681 54.840 -0.054 0.000 0.745 248 L CB -0.390 41.642 42.059 -0.045 0.000 0.898 248 L HN 0.102 nan 8.230 nan 0.000 0.433 249 I N -0.327 120.155 120.570 -0.148 0.000 2.208 249 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 249 I C 2.747 178.798 176.117 -0.110 0.000 1.097 249 I CA 1.522 62.696 61.300 -0.211 0.000 1.363 249 I CB -0.417 37.313 38.000 -0.450 0.000 1.051 249 I HN 0.104 nan 8.210 nan 0.000 0.413 250 R N -0.152 120.294 120.500 -0.090 0.000 2.093 250 R HA -0.066 4.274 4.340 -0.001 0.000 0.224 250 R C 0.898 177.181 176.300 -0.028 0.000 1.101 250 R CA 1.325 57.394 56.100 -0.052 0.000 0.979 250 R CB 0.035 30.305 30.300 -0.049 0.000 0.877 250 R HN 0.383 nan 8.270 nan 0.000 0.441 251 D N -2.556 117.829 120.400 -0.025 0.000 2.500 251 D HA 0.145 4.785 4.640 -0.001 0.000 0.218 251 D C 0.938 177.235 176.300 -0.004 0.000 1.140 251 D CA 0.787 54.781 54.000 -0.011 0.000 0.830 251 D CB 1.534 42.329 40.800 -0.008 0.000 1.055 251 D HN 0.340 nan 8.370 nan 0.000 0.512 252 G N 2.351 111.147 108.800 -0.006 0.000 2.199 252 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.254 252 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.254 252 G C 0.503 175.405 174.900 0.004 0.000 0.982 252 G CA 0.633 45.736 45.100 0.004 0.000 0.632 252 G HN 0.550 nan 8.290 nan 0.000 0.529 253 R N -2.153 118.347 120.500 0.000 0.000 2.764 253 R HA 0.631 4.971 4.340 -0.001 0.000 0.276 253 R C -1.483 174.818 176.300 0.003 0.000 1.021 253 R CA -0.706 55.397 56.100 0.005 0.000 0.870 253 R CB 0.778 31.085 30.300 0.011 0.000 1.293 253 R HN 0.388 nan 8.270 nan 0.000 0.469 254 V N 2.342 122.262 119.914 0.010 0.000 2.383 254 V HA 0.336 4.455 4.120 -0.001 0.000 0.275 254 V C 0.047 176.156 176.094 0.025 0.000 1.036 254 V CA -0.792 61.512 62.300 0.007 0.000 0.889 254 V CB 1.248 33.072 31.823 0.001 0.000 0.985 254 V HN 0.454 nan 8.190 nan 0.000 0.459 255 I N 6.123 126.704 120.570 0.019 0.000 2.291 255 I HA 0.406 4.576 4.170 -0.001 0.000 0.292 255 I C 0.602 176.743 176.117 0.040 0.000 1.064 255 I CA 0.113 61.434 61.300 0.034 0.000 1.269 255 I CB 0.281 38.295 38.000 0.023 0.000 1.418 255 I HN 0.555 nan 8.210 nan 0.000 0.485 256 R N 3.564 124.109 120.500 0.075 0.000 2.540 256 R HA 0.599 4.939 4.340 -0.001 0.000 0.287 256 R C 0.391 176.758 176.300 0.112 0.000 0.980 256 R CA -0.735 55.405 56.100 0.066 0.000 0.966 256 R CB 1.850 32.172 30.300 0.036 0.000 1.106 256 R HN 0.744 nan 8.270 nan 0.000 0.480 257 G N 2.043 110.889 108.800 0.076 0.000 2.338 257 G HA2 0.205 4.164 3.960 -0.001 0.000 0.295 257 G HA3 0.205 4.164 3.960 -0.001 0.000 0.295 257 G C -1.284 173.708 174.900 0.153 0.000 1.132 257 G CA -0.049 45.107 45.100 0.094 0.000 0.922 257 G HN 0.500 nan 8.290 nan 0.000 0.427 258 Y N 3.167 123.516 120.300 0.081 0.000 2.446 258 Y HA 0.695 5.245 4.550 -0.001 0.000 0.338 258 Y C 0.126 176.063 175.900 0.062 0.000 1.055 258 Y CA -1.160 57.005 58.100 0.109 0.000 1.101 258 Y CB 1.374 39.952 38.460 0.196 0.000 1.221 258 Y HN 0.360 nan 8.280 nan 0.000 0.460 259 I N 1.718 121.758 120.570 -0.884 0.000 4.786 259 I HA 0.459 4.629 4.170 -0.001 0.000 0.248 259 I C 0.369 175.900 176.117 -0.977 0.000 0.841 259 I CA -0.407 60.480 61.300 -0.688 0.000 2.395 259 I CB 0.912 38.720 38.000 -0.319 0.000 1.493 259 I HN 0.734 nan 8.210 nan 0.000 0.494 260 G N 3.066 111.507 108.800 -0.599 0.000 4.836 260 G HA2 0.476 4.435 3.960 -0.001 0.000 0.222 260 G HA3 0.476 4.435 3.960 -0.001 0.000 0.222 260 G C -0.702 174.142 174.900 -0.094 0.000 1.332 260 G CA -0.017 44.897 45.100 -0.310 0.000 0.606 260 G HN 0.214 nan 8.290 nan 0.000 0.357 261 I N -2.199 118.355 120.570 -0.027 0.000 2.908 261 I HA 0.920 5.089 4.170 -0.001 0.000 0.300 261 I C -0.279 175.901 176.117 0.104 0.000 1.385 261 I CA -1.210 60.112 61.300 0.037 0.000 1.004 261 I CB 1.438 39.436 38.000 -0.003 0.000 1.309 261 I HN 0.390 nan 8.210 nan 0.000 0.449 262 G N 0.516 109.366 108.800 0.083 0.000 2.684 262 G HA2 0.798 4.758 3.960 -0.001 0.000 0.290 262 G HA3 0.798 4.758 3.960 -0.001 0.000 0.290 262 G C -0.339 174.592 174.900 0.053 0.000 1.425 262 G CA -0.028 45.125 45.100 0.088 0.000 0.822 262 G HN 1.882 nan 8.290 nan 0.000 0.482 283 V N 2.219 122.132 119.914 -0.003 0.000 3.441 283 V HA 0.497 4.616 4.120 -0.001 0.000 0.300 283 V C -0.028 176.066 176.094 -0.001 0.000 1.091 283 V CA -0.495 61.804 62.300 -0.002 0.000 1.099 283 V CB 1.544 33.368 31.823 0.000 0.000 1.138 283 V HN 0.464 nan 8.190 nan 0.000 0.471 284 V N 2.625 122.539 119.914 -0.000 0.000 2.532 284 V HA 0.568 4.687 4.120 -0.001 0.000 0.294 284 V C -1.026 175.071 176.094 0.005 0.000 1.036 284 V CA -0.544 61.757 62.300 0.002 0.000 0.876 284 V CB 1.298 33.120 31.823 -0.003 0.000 1.012 284 V HN 1.223 nan 8.190 nan 0.000 0.432 285 N N 2.522 121.228 118.700 0.009 0.000 3.126 285 N HA 0.278 5.017 4.740 -0.001 0.000 0.233 285 N C -1.536 173.984 175.510 0.016 0.000 1.069 285 N CA -0.792 52.265 53.050 0.011 0.000 1.071 285 N CB 1.310 39.801 38.487 0.008 0.000 1.683 285 N HN 0.288 nan 8.380 nan 0.000 0.586 286 E N 0.817 121.029 120.200 0.019 0.000 2.242 286 E HA 0.257 4.606 4.350 -0.001 0.000 0.275 286 E C 0.573 177.184 176.600 0.018 0.000 1.002 286 E CA -0.628 55.786 56.400 0.023 0.000 0.841 286 E CB 2.015 31.733 29.700 0.030 0.000 1.109 286 E HN 0.589 nan 8.360 nan 0.000 0.394 287 V N -0.365 119.559 119.914 0.018 0.000 3.577 287 V HA 0.169 4.289 4.120 -0.001 0.000 0.294 287 V C 0.228 176.330 176.094 0.014 0.000 1.317 287 V CA 0.069 62.378 62.300 0.014 0.000 1.169 287 V CB -0.860 30.971 31.823 0.013 0.000 1.011 287 V HN 0.466 nan 8.190 nan 0.000 0.426 288 S N -2.473 113.237 115.700 0.016 0.000 2.547 288 S HA 0.699 5.169 4.470 -0.001 0.000 0.270 288 S C -2.962 171.649 174.600 0.019 0.000 1.150 288 S CA -1.162 57.047 58.200 0.015 0.000 0.850 288 S CB 1.312 64.521 63.200 0.015 0.000 1.118 288 S HN 0.093 nan 8.310 nan 0.000 0.461 289 P HA -0.022 nan 4.420 nan 0.000 0.287 289 P C -0.608 176.709 177.300 0.028 0.000 1.639 289 P CA 0.559 63.671 63.100 0.019 0.000 1.314 289 P CB 0.217 31.926 31.700 0.015 0.000 0.776 290 D N -2.413 118.006 120.400 0.031 0.000 2.732 290 D HA 0.561 5.201 4.640 -0.001 0.000 0.292 290 D C -0.090 176.244 176.300 0.056 0.000 1.135 290 D CA -0.349 53.679 54.000 0.046 0.000 1.071 290 D CB 1.384 42.205 40.800 0.036 0.000 1.457 290 D HN 0.458 nan 8.370 nan 0.000 0.547 291 G N -0.519 108.329 108.800 0.080 0.000 2.788 291 G HA2 0.523 4.482 3.960 -0.001 0.000 0.293 291 G HA3 0.523 4.482 3.960 -0.001 0.000 0.293 291 G C -1.970 172.974 174.900 0.072 0.000 1.305 291 G CA -0.815 44.343 45.100 0.096 0.000 1.005 291 G HN 0.173 nan 8.290 nan 0.000 0.496 292 P HA 0.007 nan 4.420 nan 0.000 0.208 292 P C 2.276 179.596 177.300 0.034 0.000 1.200 292 P CA 1.938 65.068 63.100 0.049 0.000 0.924 292 P CB -0.027 31.705 31.700 0.053 0.000 0.774 293 A N 0.006 122.854 122.820 0.048 0.000 2.225 293 A HA -0.220 4.099 4.320 -0.001 0.000 0.222 293 A C 1.985 179.536 177.584 -0.055 0.000 1.170 293 A CA 1.898 53.931 52.037 -0.006 0.000 0.672 293 A CB -1.667 17.320 19.000 -0.022 0.000 0.802 293 A HN 0.272 nan 8.150 nan 0.000 0.481 294 A N 0.042 122.836 122.820 -0.043 0.000 2.310 294 A HA 0.212 4.531 4.320 -0.001 0.000 0.230 294 A C 0.791 178.359 177.584 -0.027 0.000 1.294 294 A CA 0.650 52.657 52.037 -0.050 0.000 0.898 294 A CB -0.796 18.184 19.000 -0.034 0.000 0.917 294 A HN 0.770 nan 8.150 nan 0.000 0.491 295 N N -2.081 116.607 118.700 -0.019 0.000 2.351 295 N HA 0.397 5.137 4.740 -0.001 0.000 0.254 295 N C 0.513 176.015 175.510 -0.013 0.000 1.241 295 N CA 0.443 53.486 53.050 -0.011 0.000 0.883 295 N CB 0.300 38.785 38.487 -0.002 0.000 1.202 295 N HN 0.065 nan 8.380 nan 0.000 0.512 296 A N -0.305 122.502 122.820 -0.020 0.000 2.147 296 A HA 0.618 4.938 4.320 -0.001 0.000 0.211 296 A C 1.270 178.844 177.584 -0.017 0.000 1.160 296 A CA 0.528 52.554 52.037 -0.018 0.000 0.781 296 A CB -0.038 18.947 19.000 -0.024 0.000 0.842 296 A HN 0.572 nan 8.150 nan 0.000 0.475 297 G N 0.136 108.925 108.800 -0.020 0.000 3.669 297 G HA2 0.327 4.286 3.960 -0.001 0.000 0.230 297 G HA3 0.327 4.286 3.960 -0.001 0.000 0.230 297 G C -0.443 174.445 174.900 -0.020 0.000 2.671 297 G CA -0.020 45.070 45.100 -0.017 0.000 0.975 297 G HN 0.949 nan 8.290 nan 0.000 0.448 298 I N -3.682 116.876 120.570 -0.021 0.000 2.894 298 I HA 0.705 4.875 4.170 -0.001 0.000 0.302 298 I C 0.026 176.133 176.117 -0.016 0.000 1.188 298 I CA -1.395 59.892 61.300 -0.022 0.000 1.014 298 I CB 1.681 39.662 38.000 -0.031 0.000 1.242 298 I HN -0.090 nan 8.210 nan 0.000 0.430 299 Q N 1.989 121.781 119.800 -0.014 0.000 2.631 299 Q HA 0.112 4.452 4.340 -0.001 0.000 0.184 299 Q C 0.859 176.854 176.000 -0.009 0.000 1.157 299 Q CA 0.140 55.937 55.803 -0.010 0.000 1.241 299 Q CB 0.872 29.605 28.738 -0.009 0.000 1.343 299 Q HN 0.714 nan 8.270 nan 0.000 0.671 300 V N -0.528 119.383 119.914 -0.005 0.000 2.523 300 V HA 0.054 4.174 4.120 -0.001 0.000 0.226 300 V C -0.182 175.911 176.094 -0.002 0.000 1.107 300 V CA 0.827 63.125 62.300 -0.002 0.000 1.121 300 V CB 0.212 32.035 31.823 -0.000 0.000 0.753 300 V HN 0.719 nan 8.190 nan 0.000 0.497 301 N N 1.948 120.647 118.700 -0.001 0.000 2.524 301 N HA 0.459 5.199 4.740 -0.001 0.000 0.261 301 N C -2.070 173.439 175.510 -0.002 0.000 0.998 301 N CA -0.279 52.771 53.050 0.000 0.000 0.915 301 N CB 0.828 39.316 38.487 0.003 0.000 1.187 301 N HN 0.737 nan 8.380 nan 0.000 0.507 302 D N 1.226 121.624 120.400 -0.004 0.000 2.685 302 D HA 0.089 4.728 4.640 -0.001 0.000 0.236 302 D C -0.375 175.921 176.300 -0.007 0.000 1.233 302 D CA -0.684 53.313 54.000 -0.005 0.000 0.760 302 D CB 0.972 41.768 40.800 -0.006 0.000 1.410 302 D HN 0.268 nan 8.370 nan 0.000 0.439 303 L N -0.965 120.254 121.223 -0.006 0.000 2.472 303 L HA 0.671 5.011 4.340 -0.001 0.000 0.260 303 L C -0.043 176.821 176.870 -0.010 0.000 1.209 303 L CA -0.671 54.164 54.840 -0.008 0.000 0.817 303 L CB 0.625 42.680 42.059 -0.007 0.000 1.106 303 L HN 0.575 nan 8.230 nan 0.000 0.479 304 I N 0.240 120.803 120.570 -0.012 0.000 3.239 304 I HA 0.387 4.556 4.170 -0.001 0.000 0.314 304 I C -0.004 176.105 176.117 -0.014 0.000 1.126 304 I CA -0.875 60.417 61.300 -0.014 0.000 0.973 304 I CB 2.232 40.221 38.000 -0.018 0.000 1.252 304 I HN 0.894 nan 8.210 nan 0.000 0.463 305 I N 0.016 120.578 120.570 -0.014 0.000 3.694 305 I HA 0.269 4.439 4.170 -0.001 0.000 0.259 305 I C 0.403 176.512 176.117 -0.015 0.000 1.070 305 I CA 0.333 61.625 61.300 -0.013 0.000 1.833 305 I CB -0.851 37.143 38.000 -0.011 0.000 1.648 305 I HN 0.521 nan 8.210 nan 0.000 0.431 306 S N 2.618 118.310 115.700 -0.014 0.000 2.489 306 S HA 0.692 5.162 4.470 -0.001 0.000 0.277 306 S C -0.286 174.304 174.600 -0.017 0.000 1.230 306 S CA -0.423 57.768 58.200 -0.015 0.000 1.053 306 S CB 1.114 64.306 63.200 -0.013 0.000 0.955 306 S HN 0.280 nan 8.310 nan 0.000 0.488 307 V N 2.982 122.885 119.914 -0.019 0.000 2.398 307 V HA 0.410 4.529 4.120 -0.001 0.000 0.282 307 V C -0.275 175.806 176.094 -0.020 0.000 1.014 307 V CA -0.502 61.785 62.300 -0.022 0.000 0.838 307 V CB 0.467 32.275 31.823 -0.026 0.000 1.018 307 V HN 1.132 nan 8.190 nan 0.000 0.432 308 D N 4.462 124.851 120.400 -0.019 0.000 2.800 308 D HA -0.188 4.452 4.640 -0.001 0.000 0.248 308 D C 0.472 176.763 176.300 -0.015 0.000 1.091 308 D CA 0.816 54.806 54.000 -0.017 0.000 0.746 308 D CB -0.891 39.899 40.800 -0.018 0.000 1.062 308 D HN 0.786 nan 8.370 nan 0.000 0.431 309 N N -0.220 118.472 118.700 -0.014 0.000 2.688 309 N HA -0.251 4.488 4.740 -0.001 0.000 0.258 309 N C -0.616 174.887 175.510 -0.013 0.000 1.016 309 N CA 1.590 54.632 53.050 -0.012 0.000 0.747 309 N CB -0.509 37.971 38.487 -0.011 0.000 0.895 309 N HN 0.609 nan 8.380 nan 0.000 0.543 310 K N 0.077 120.469 120.400 -0.014 0.000 2.575 310 K HA 0.311 4.631 4.320 -0.001 0.000 0.255 310 K C -2.713 173.878 176.600 -0.015 0.000 0.953 310 K CA -1.081 55.198 56.287 -0.014 0.000 0.840 310 K CB 2.234 34.725 32.500 -0.016 0.000 1.303 310 K HN -0.186 nan 8.250 nan 0.000 0.438 311 P HA 0.216 nan 4.420 nan 0.000 0.278 311 P C -0.723 176.569 177.300 -0.014 0.000 1.238 311 P CA -0.424 62.669 63.100 -0.013 0.000 0.794 311 P CB 1.445 33.138 31.700 -0.011 0.000 0.955 319 M N 2.476 122.053 119.600 -0.038 0.000 2.099 319 M HA 0.080 4.560 4.480 -0.001 0.000 0.262 319 M C 1.143 177.408 176.300 -0.058 0.000 1.067 319 M CA 1.968 57.240 55.300 -0.046 0.000 1.124 319 M CB -0.237 32.334 32.600 -0.048 0.000 1.353 319 M HN -0.008 nan 8.290 nan 0.000 0.410 320 D N -0.785 119.580 120.400 -0.059 0.000 2.347 320 D HA -0.096 4.544 4.640 -0.001 0.000 0.215 320 D C 1.769 178.036 176.300 -0.054 0.000 0.976 320 D CA 0.724 54.685 54.000 -0.065 0.000 0.884 320 D CB -0.106 40.654 40.800 -0.066 0.000 0.915 320 D HN 0.451 nan 8.370 nan 0.000 0.526 321 Q N 0.110 119.883 119.800 -0.044 0.000 2.212 321 Q HA 0.012 4.352 4.340 -0.001 0.000 0.199 321 Q C 2.363 178.344 176.000 -0.032 0.000 0.950 321 Q CA 0.294 56.075 55.803 -0.037 0.000 0.863 321 Q CB -0.205 28.513 28.738 -0.032 0.000 0.944 321 Q HN 0.116 nan 8.270 nan 0.000 0.465 322 V N 0.429 120.322 119.914 -0.034 0.000 2.548 322 V HA -0.115 4.004 4.120 -0.001 0.000 0.249 322 V C 1.959 178.043 176.094 -0.017 0.000 1.055 322 V CA 1.587 63.870 62.300 -0.027 0.000 1.065 322 V CB -0.807 30.997 31.823 -0.032 0.000 0.681 322 V HN 0.354 nan 8.190 nan 0.000 0.462 323 A N -0.239 122.564 122.820 -0.030 0.000 2.021 323 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 323 A C 2.086 179.657 177.584 -0.021 0.000 1.163 323 A CA 1.153 53.174 52.037 -0.026 0.000 0.676 323 A CB -0.282 18.673 19.000 -0.076 0.000 0.818 323 A HN 0.458 nan 8.150 nan 0.000 0.453 324 E N -0.167 120.016 120.200 -0.029 0.000 2.418 324 E HA 0.062 4.412 4.350 -0.001 0.000 0.197 324 E C 0.158 176.748 176.600 -0.016 0.000 1.026 324 E CA 0.156 56.540 56.400 -0.027 0.000 0.862 324 E CB -0.275 29.405 29.700 -0.033 0.000 0.799 324 E HN 0.623 nan 8.360 nan 0.000 0.518 325 I N 1.392 121.956 120.570 -0.010 0.000 2.396 325 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 325 I C 0.636 176.756 176.117 0.005 0.000 0.999 325 I CA -0.621 60.675 61.300 -0.005 0.000 1.310 325 I CB 1.156 39.152 38.000 -0.007 0.000 1.404 325 I HN -0.102 nan 8.210 nan 0.000 0.496 326 R N 6.974 127.477 120.500 0.005 0.000 2.441 326 R HA 0.356 4.696 4.340 -0.001 0.000 0.284 326 R C -2.379 173.930 176.300 0.016 0.000 1.070 326 R CA -1.350 54.757 56.100 0.012 0.000 1.047 326 R CB 0.878 31.181 30.300 0.006 0.000 1.016 326 R HN 0.252 nan 8.270 nan 0.000 0.477 327 P HA 0.000 nan 4.420 nan 0.000 0.269 327 P C 0.207 177.518 177.300 0.018 0.000 1.211 327 P CA 1.011 64.128 63.100 0.029 0.000 0.781 327 P CB 0.587 32.310 31.700 0.038 0.000 0.877 328 G N -0.173 108.636 108.800 0.016 0.000 2.336 328 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.233 328 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.233 328 G C 0.428 175.331 174.900 0.006 0.000 1.053 328 G CA 0.180 45.287 45.100 0.011 0.000 0.625 328 G HN 0.614 nan 8.290 nan 0.000 0.511 329 S N 0.028 115.730 115.700 0.004 0.000 2.592 329 S HA 0.551 5.020 4.470 -0.001 0.000 0.271 329 S C 0.379 174.978 174.600 -0.003 0.000 1.326 329 S CA -0.017 58.183 58.200 -0.000 0.000 1.024 329 S CB 2.043 65.242 63.200 -0.001 0.000 0.921 329 S HN 0.871 nan 8.310 nan 0.000 0.527 330 V N 3.460 123.371 119.914 -0.005 0.000 2.435 330 V HA 0.514 4.634 4.120 -0.001 0.000 0.290 330 V C -0.104 175.983 176.094 -0.011 0.000 1.030 330 V CA -0.589 61.705 62.300 -0.009 0.000 0.881 330 V CB 1.168 32.987 31.823 -0.008 0.000 0.983 330 V HN 0.799 nan 8.190 nan 0.000 0.445 331 I N 6.890 127.450 120.570 -0.016 0.000 2.465 331 I HA 0.613 4.782 4.170 -0.001 0.000 0.291 331 I C -2.514 173.591 176.117 -0.020 0.000 1.014 331 I CA -2.533 58.756 61.300 -0.018 0.000 1.093 331 I CB 3.179 41.166 38.000 -0.022 0.000 1.267 331 I HN 0.472 nan 8.210 nan 0.000 0.431 332 P HA 0.241 nan 4.420 nan 0.000 0.285 332 P C -0.976 176.312 177.300 -0.019 0.000 1.259 332 P CA -0.109 62.981 63.100 -0.017 0.000 0.794 332 P CB 1.827 33.519 31.700 -0.014 0.000 0.940 333 V N 1.123 121.025 119.914 -0.020 0.000 3.155 333 V HA 0.814 4.933 4.120 -0.001 0.000 0.313 333 V C -0.749 175.334 176.094 -0.018 0.000 1.162 333 V CA -1.052 61.235 62.300 -0.021 0.000 1.048 333 V CB 2.062 33.869 31.823 -0.027 0.000 1.092 333 V HN 0.289 nan 8.190 nan 0.000 0.447 334 V N -0.034 119.870 119.914 -0.017 0.000 2.851 334 V HA 0.716 4.835 4.120 -0.001 0.000 0.307 334 V C 0.099 176.185 176.094 -0.014 0.000 1.129 334 V CA -0.213 62.078 62.300 -0.014 0.000 0.932 334 V CB 1.356 33.171 31.823 -0.013 0.000 1.024 334 V HN 1.372 nan 8.190 nan 0.000 0.426 345 Q N 0.756 120.547 119.800 -0.016 0.000 2.320 345 Q HA 0.741 5.081 4.340 -0.001 0.000 0.272 345 Q C -1.410 174.578 176.000 -0.019 0.000 1.023 345 Q CA -0.539 55.254 55.803 -0.017 0.000 0.855 345 Q CB 3.978 32.709 28.738 -0.013 0.000 1.367 345 Q HN -0.028 nan 8.270 nan 0.000 0.406 346 V N 0.530 120.430 119.914 -0.023 0.000 3.049 346 V HA 0.588 4.708 4.120 -0.001 0.000 0.309 346 V C -0.386 175.694 176.094 -0.023 0.000 1.148 346 V CA -0.868 61.416 62.300 -0.027 0.000 0.990 346 V CB 2.331 34.129 31.823 -0.042 0.000 1.039 346 V HN 0.943 nan 8.190 nan 0.000 0.430 347 T N 0.251 114.793 114.554 -0.020 0.000 2.829 347 T HA 0.750 5.099 4.350 -0.001 0.000 0.282 347 T C -0.523 174.170 174.700 -0.011 0.000 0.990 347 T CA -0.514 61.580 62.100 -0.011 0.000 1.028 347 T CB 1.104 69.970 68.868 -0.003 0.000 0.951 347 T HN 0.260 nan 8.240 nan 0.000 0.460 348 I N 3.129 123.697 120.570 -0.004 0.000 2.517 348 I HA 0.155 4.325 4.170 -0.001 0.000 0.285 348 I C 0.954 177.093 176.117 0.037 0.000 1.106 348 I CA 0.414 61.719 61.300 0.007 0.000 1.402 348 I CB 0.179 38.186 38.000 0.012 0.000 1.399 348 I HN 0.623 nan 8.210 nan 0.000 0.535 349 Q N 4.297 124.138 119.800 0.067 0.000 2.180 349 Q HA 0.419 4.759 4.340 -0.001 0.000 0.241 349 Q C -0.308 175.794 176.000 0.169 0.000 0.970 349 Q CA -0.918 54.958 55.803 0.121 0.000 0.919 349 Q CB 1.440 30.290 28.738 0.186 0.000 1.222 349 Q HN 0.525 nan 8.270 nan 0.000 0.482 350 E N 0.694 120.982 120.200 0.148 0.000 2.227 350 E HA 0.052 4.402 4.350 -0.001 0.000 0.282 350 E C -1.344 175.355 176.600 0.166 0.000 1.015 350 E CA -0.477 56.009 56.400 0.143 0.000 0.823 350 E CB 0.660 30.405 29.700 0.075 0.000 1.081 350 E HN 0.448 nan 8.360 nan 0.000 0.396 351 Y N 7.321 127.664 120.300 0.070 0.000 2.770 351 Y HA 0.021 4.570 4.550 -0.001 0.000 0.342 351 Y C -1.843 173.980 175.900 -0.129 0.000 1.221 351 Y CA -1.612 56.465 58.100 -0.038 0.000 1.560 351 Y CB 0.078 38.541 38.460 0.006 0.000 1.213 351 Y HN 0.453 nan 8.280 nan 0.000 0.525 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 62.768 63.100 -0.553 0.000 0.800 352 P CB 0.000 31.400 31.700 -0.500 0.000 0.726