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 3cus_1_C DATA FIRST_RESID 5 DATA SEQUENCE HRPSVVWLHN AECTGCTEAA IRTIKPYIDA LILDTISLDY QETIMAAAGE DATA SEQUENCE AAEAALHQAL EGKDGYYLVV EGGLPTIDGG QWGMVAGHPM IETTKKAAAK DATA SEQUENCE AKGIICIGTC SAYGGVQKAK PNPSQAKGVS EALGVKTINI PGCPPNPINF DATA SEQUENCE VGAVVHVLTK GIPDLDENGR PKLFYGELVH DNCPRLPHFE ASEFAPSFDS DATA SEQUENCE EEAKKGFCLY ELGCKGPVTY NNCPKVLFNQ VNWPVQAGHP CLGCSEPDFW DATA SEQUENCE DTMTPFYEQG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.361 175.328 0.056 0.000 0.993 5 H CA 0.000 56.077 56.048 0.048 0.000 1.023 5 H CB 0.000 29.792 29.762 0.049 0.000 1.292 6 R N 4.645 124.997 120.500 -0.246 0.000 2.490 6 R HA 0.229 4.570 4.340 0.001 0.000 0.280 6 R C -2.124 174.039 176.300 -0.229 0.000 1.077 6 R CA -1.473 54.539 56.100 -0.148 0.000 1.065 6 R CB 0.535 30.781 30.300 -0.090 0.000 1.003 6 R HN 0.392 nan 8.270 nan 0.000 0.470 7 P HA -0.084 nan 4.420 nan 0.000 0.264 7 P C -0.487 176.898 177.300 0.142 0.000 1.193 7 P CA 0.247 63.441 63.100 0.157 0.000 0.763 7 P CB 0.910 32.723 31.700 0.188 0.000 0.810 8 S N 2.341 118.186 115.700 0.241 0.000 2.528 8 S HA 0.275 4.746 4.470 0.001 0.000 0.277 8 S C -0.259 174.537 174.600 0.326 0.000 1.297 8 S CA -0.469 57.876 58.200 0.242 0.000 1.052 8 S CB -0.160 63.219 63.200 0.298 0.000 0.917 8 S HN 0.209 nan 8.310 nan 0.000 0.492 9 V N 6.138 126.215 119.914 0.272 0.000 2.487 9 V HA 0.463 4.584 4.120 0.001 0.000 0.298 9 V C -0.458 175.817 176.094 0.302 0.000 1.028 9 V CA -0.738 61.750 62.300 0.312 0.000 0.860 9 V CB 1.881 33.871 31.823 0.278 0.000 0.991 9 V HN 0.715 nan 8.190 nan 0.000 0.427 10 V N 4.363 124.458 119.914 0.303 0.000 2.398 10 V HA 0.439 4.560 4.120 0.001 0.000 0.286 10 V C -0.807 175.493 176.094 0.345 0.000 1.026 10 V CA -0.542 61.917 62.300 0.265 0.000 0.868 10 V CB 1.822 33.666 31.823 0.035 0.000 0.982 10 V HN 0.881 nan 8.190 nan 0.000 0.443 11 W N 7.199 128.628 121.300 0.215 0.000 2.362 11 W HA 0.617 5.278 4.660 0.001 0.000 0.316 11 W C -1.496 175.121 176.519 0.162 0.000 1.024 11 W CA -1.224 56.202 57.345 0.136 0.000 1.270 11 W CB 1.420 30.933 29.460 0.089 0.000 1.273 11 W HN 0.399 nan 8.180 nan 0.000 0.424 12 L N 5.942 127.379 121.223 0.356 0.000 2.309 12 L HA 0.296 4.637 4.340 0.001 0.000 0.282 12 L C -0.477 176.503 176.870 0.183 0.000 1.036 12 L CA -0.940 54.085 54.840 0.308 0.000 0.806 12 L CB 1.424 43.587 42.059 0.174 0.000 1.220 12 L HN 0.286 nan 8.230 nan 0.000 0.429 13 H N 1.636 120.899 119.070 0.321 0.000 2.551 13 H HA 0.362 4.918 4.556 0.001 0.000 0.321 13 H C -0.493 174.933 175.328 0.164 0.000 1.028 13 H CA -0.319 55.869 56.048 0.234 0.000 1.215 13 H CB 1.126 30.993 29.762 0.174 0.000 1.414 13 H HN 0.594 nan 8.280 nan 0.000 0.480 14 N N 1.289 120.122 118.700 0.222 0.000 2.104 14 N HA 0.453 5.194 4.740 0.001 0.000 0.225 14 N C -0.303 175.292 175.510 0.142 0.000 1.309 14 N CA -0.666 52.480 53.050 0.160 0.000 0.944 14 N CB 0.430 38.986 38.487 0.114 0.000 1.225 14 N HN 0.481 nan 8.380 nan 0.000 0.350 15 A N 0.783 123.670 122.820 0.112 0.000 2.527 15 A HA 0.437 4.758 4.320 0.001 0.000 0.313 15 A C -0.885 176.756 177.584 0.096 0.000 1.410 15 A CA 0.091 52.186 52.037 0.096 0.000 1.060 15 A CB -0.820 18.228 19.000 0.080 0.000 1.137 15 A HN 0.569 nan 8.150 nan 0.000 0.542 16 E N 0.113 120.376 120.200 0.104 0.000 2.447 16 E HA 0.435 4.785 4.350 0.001 0.000 0.279 16 E C -0.011 176.646 176.600 0.095 0.000 1.053 16 E CA -0.170 56.300 56.400 0.118 0.000 0.840 16 E CB 0.240 30.043 29.700 0.172 0.000 1.409 16 E HN 0.611 nan 8.360 nan 0.000 0.461 17 C N -1.304 118.054 119.300 0.097 0.000 3.183 17 C HA 0.467 4.928 4.460 0.001 0.000 0.285 17 C C 0.662 175.692 174.990 0.066 0.000 1.313 17 C CA 0.546 59.604 59.018 0.067 0.000 1.711 17 C CB -1.189 26.589 27.740 0.063 0.000 2.135 17 C HN 0.823 nan 8.230 nan 0.000 0.651 18 T N 0.175 114.794 114.554 0.109 0.000 6.386 18 T HA -0.187 4.163 4.350 0.001 0.000 0.278 18 T C 1.218 175.970 174.700 0.087 0.000 2.163 18 T CA 1.399 63.563 62.100 0.107 0.000 3.541 18 T CB -2.043 66.827 68.868 0.004 0.000 1.383 18 T HN 0.942 nan 8.240 nan 0.000 1.186 19 G N -0.445 108.407 108.800 0.088 0.000 2.448 19 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 19 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 19 G C 1.660 176.610 174.900 0.083 0.000 1.127 19 G CA 1.286 46.430 45.100 0.074 0.000 0.766 19 G HN 0.702 nan 8.290 nan 0.000 0.552 20 C N 0.005 119.372 119.300 0.110 0.000 2.475 20 C HA 0.068 4.528 4.460 0.001 0.000 0.279 20 C C 3.178 178.247 174.990 0.131 0.000 1.322 20 C CA 1.289 60.363 59.018 0.094 0.000 1.734 20 C CB -0.739 27.043 27.740 0.070 0.000 2.005 20 C HN 0.421 nan 8.230 nan 0.000 0.495 21 T N 0.859 115.526 114.554 0.187 0.000 2.652 21 T HA -0.157 4.194 4.350 0.001 0.000 0.267 21 T C 1.771 176.483 174.700 0.019 0.000 1.039 21 T CA 1.393 63.537 62.100 0.073 0.000 1.153 21 T CB -0.287 68.573 68.868 -0.014 0.000 0.863 21 T HN 0.545 nan 8.240 nan 0.000 0.428 22 E N 1.196 121.412 120.200 0.028 0.000 2.070 22 E HA -0.169 4.181 4.350 0.001 0.000 0.197 22 E C 2.564 179.196 176.600 0.053 0.000 1.004 22 E CA 1.382 57.798 56.400 0.026 0.000 0.805 22 E CB -0.579 29.135 29.700 0.024 0.000 0.744 22 E HN 0.515 nan 8.360 nan 0.000 0.451 23 A N 1.660 124.522 122.820 0.069 0.000 1.883 23 A HA -0.159 4.161 4.320 0.001 0.000 0.217 23 A C 2.494 180.144 177.584 0.111 0.000 1.186 23 A CA 2.492 54.584 52.037 0.092 0.000 0.624 23 A CB -0.780 18.279 19.000 0.098 0.000 0.822 23 A HN 0.297 nan 8.150 nan 0.000 0.444 24 A N 0.610 123.502 122.820 0.121 0.000 1.917 24 A HA -0.167 4.153 4.320 0.001 0.000 0.219 24 A C 2.053 179.742 177.584 0.175 0.000 1.182 24 A CA 1.726 53.893 52.037 0.217 0.000 0.633 24 A CB -0.896 18.300 19.000 0.327 0.000 0.819 24 A HN 1.148 nan 8.150 nan 0.000 0.448 25 I N -4.081 116.553 120.570 0.107 0.000 3.444 25 I HA 0.034 4.205 4.170 0.001 0.000 0.287 25 I C 1.262 177.429 176.117 0.083 0.000 1.302 25 I CA 0.367 61.718 61.300 0.086 0.000 1.368 25 I CB -0.082 37.944 38.000 0.044 0.000 1.048 25 I HN -0.000 nan 8.210 nan 0.000 0.487 26 R N 1.106 121.651 120.500 0.076 0.000 2.310 26 R HA 0.140 4.481 4.340 0.001 0.000 0.202 26 R C 0.865 177.159 176.300 -0.010 0.000 0.933 26 R CA 0.122 56.254 56.100 0.054 0.000 1.054 26 R CB -1.002 29.341 30.300 0.072 0.000 0.985 26 R HN 0.347 nan 8.270 nan 0.000 0.489 27 T N 1.563 116.112 114.554 -0.008 0.000 2.934 27 T HA 0.130 4.480 4.350 0.001 0.000 0.306 27 T C 1.362 175.865 174.700 -0.329 0.000 1.042 27 T CA 0.023 62.068 62.100 -0.091 0.000 1.145 27 T CB 0.333 69.197 68.868 -0.007 0.000 0.982 27 T HN 0.404 nan 8.240 nan 0.000 0.544 28 I N 1.583 121.885 120.570 -0.446 0.000 4.240 28 I HA 0.533 4.704 4.170 0.001 0.000 0.331 28 I C 0.487 176.327 176.117 -0.460 0.000 1.381 28 I CA -0.314 60.439 61.300 -0.912 0.000 1.136 28 I CB 0.296 37.854 38.000 -0.738 0.000 1.137 28 I HN 0.366 nan 8.210 nan 0.000 0.411 29 K N 3.952 124.215 120.400 -0.227 0.000 2.827 29 K HA 0.455 4.775 4.320 0.001 0.000 0.186 29 K C -2.731 173.836 176.600 -0.054 0.000 1.093 29 K CA -1.316 54.912 56.287 -0.098 0.000 0.993 29 K CB 1.349 33.804 32.500 -0.075 0.000 1.199 29 K HN 0.114 nan 8.250 nan 0.000 0.598 30 P HA 0.219 nan 4.420 nan 0.000 0.284 30 P C -0.429 176.869 177.300 -0.005 0.000 1.292 30 P CA -0.457 62.653 63.100 0.017 0.000 0.800 30 P CB 0.693 32.431 31.700 0.065 0.000 1.188 31 Y N -0.610 119.705 120.300 0.025 0.000 2.426 31 Y HA -0.019 4.531 4.550 0.001 0.000 0.344 31 Y C 2.117 178.039 175.900 0.038 0.000 1.256 31 Y CA 0.097 58.216 58.100 0.031 0.000 1.451 31 Y CB 0.013 38.487 38.460 0.023 0.000 1.342 31 Y HN 0.181 nan 8.280 nan 0.000 0.600 32 I N 1.647 122.344 120.570 0.211 0.000 2.264 32 I HA -0.297 3.874 4.170 0.001 0.000 0.248 32 I C 2.031 178.217 176.117 0.116 0.000 1.111 32 I CA 1.769 63.154 61.300 0.143 0.000 1.382 32 I CB -0.588 37.485 38.000 0.122 0.000 1.060 32 I HN 0.835 nan 8.210 nan 0.000 0.418 33 D N 0.760 121.229 120.400 0.114 0.000 2.097 33 D HA -0.191 4.449 4.640 0.001 0.000 0.195 33 D C 2.035 178.374 176.300 0.066 0.000 0.989 33 D CA 1.529 55.570 54.000 0.068 0.000 0.827 33 D CB -0.922 39.901 40.800 0.038 0.000 0.966 33 D HN 0.385 nan 8.370 nan 0.000 0.456 34 A N 0.591 123.463 122.820 0.087 0.000 1.902 34 A HA -0.075 4.246 4.320 0.001 0.000 0.217 34 A C 2.316 179.937 177.584 0.062 0.000 1.181 34 A CA 1.473 53.553 52.037 0.072 0.000 0.623 34 A CB -0.926 18.130 19.000 0.092 0.000 0.818 34 A HN 0.276 nan 8.150 nan 0.000 0.443 35 L N 0.479 121.746 121.223 0.074 0.000 2.012 35 L HA -0.150 4.190 4.340 0.001 0.000 0.210 35 L C 2.293 179.198 176.870 0.058 0.000 1.073 35 L CA 2.401 57.278 54.840 0.062 0.000 0.748 35 L CB -0.399 41.707 42.059 0.078 0.000 0.891 35 L HN 0.617 nan 8.230 nan 0.000 0.431 36 I N -4.272 116.337 120.570 0.065 0.000 3.226 36 I HA -0.056 4.114 4.170 0.001 0.000 0.277 36 I C 1.759 177.899 176.117 0.038 0.000 1.243 36 I CA 0.805 62.140 61.300 0.058 0.000 1.459 36 I CB -0.158 37.880 38.000 0.063 0.000 1.093 36 I HN 0.181 nan 8.210 nan 0.000 0.453 37 L N 0.613 121.856 121.223 0.034 0.000 2.298 37 L HA 0.129 4.469 4.340 0.001 0.000 0.209 37 L C 1.486 178.367 176.870 0.019 0.000 1.084 37 L CA 0.655 55.509 54.840 0.023 0.000 0.816 37 L CB -0.165 41.907 42.059 0.021 0.000 0.967 37 L HN 0.201 nan 8.230 nan 0.000 0.460 38 D N -2.160 118.253 120.400 0.022 0.000 2.455 38 D HA 0.034 4.674 4.640 0.001 0.000 0.228 38 D C 1.770 178.078 176.300 0.013 0.000 1.070 38 D CA 0.751 54.762 54.000 0.018 0.000 0.881 38 D CB 0.556 41.369 40.800 0.021 0.000 1.087 38 D HN 0.072 nan 8.370 nan 0.000 0.498 39 T N 0.681 115.244 114.554 0.015 0.000 3.056 39 T HA 0.259 4.610 4.350 0.001 0.000 0.241 39 T C 1.171 175.873 174.700 0.003 0.000 1.006 39 T CA 0.037 62.141 62.100 0.006 0.000 1.115 39 T CB 0.878 69.748 68.868 0.003 0.000 0.939 39 T HN 0.154 nan 8.240 nan 0.000 0.462 40 I N -1.474 119.106 120.570 0.016 0.000 2.957 40 I HA 0.783 4.954 4.170 0.001 0.000 0.310 40 I C -0.727 175.404 176.117 0.024 0.000 1.063 40 I CA -1.094 60.221 61.300 0.026 0.000 1.033 40 I CB 2.372 40.405 38.000 0.055 0.000 1.230 40 I HN -0.181 nan 8.210 nan 0.000 0.447 41 S N 3.596 119.309 115.700 0.022 0.000 2.488 41 S HA 0.415 4.885 4.470 0.001 0.000 0.310 41 S C -0.634 174.019 174.600 0.089 0.000 1.093 41 S CA -0.583 57.630 58.200 0.021 0.000 1.129 41 S CB 0.153 63.321 63.200 -0.054 0.000 0.989 41 S HN 0.523 nan 8.310 nan 0.000 0.479 42 L N 5.284 126.570 121.223 0.105 0.000 2.433 42 L HA 0.412 4.752 4.340 0.001 0.000 0.284 42 L C 0.269 177.218 176.870 0.132 0.000 1.120 42 L CA 0.626 55.558 54.840 0.153 0.000 0.879 42 L CB 0.333 42.481 42.059 0.149 0.000 1.232 42 L HN 0.524 nan 8.230 nan 0.000 0.454 43 D N 3.731 124.232 120.400 0.169 0.000 2.389 43 D HA 0.056 4.697 4.640 0.001 0.000 0.206 43 D C -0.853 175.578 176.300 0.219 0.000 1.055 43 D CA 0.708 54.801 54.000 0.155 0.000 0.856 43 D CB 0.280 41.164 40.800 0.141 0.000 0.957 43 D HN 0.467 nan 8.370 nan 0.000 0.509 44 Y N 0.650 121.007 120.300 0.095 0.000 2.399 44 Y HA 0.347 4.897 4.550 0.001 0.000 0.327 44 Y C -1.618 174.358 175.900 0.127 0.000 1.111 44 Y CA -0.583 57.570 58.100 0.089 0.000 1.047 44 Y CB 1.510 40.018 38.460 0.079 0.000 1.259 44 Y HN -0.361 nan 8.280 nan 0.000 0.434 45 Q N 5.350 124.910 119.800 -0.400 0.000 3.088 45 Q HA 0.127 4.468 4.340 0.001 0.000 0.205 45 Q C -0.248 175.522 176.000 -0.383 0.000 0.782 45 Q CA -0.050 55.586 55.803 -0.279 0.000 0.897 45 Q CB 1.365 29.966 28.738 -0.229 0.000 1.495 45 Q HN 1.086 nan 8.270 nan 0.000 0.459 46 E N -0.120 119.851 120.200 -0.382 0.000 2.147 46 E HA -0.187 4.164 4.350 0.001 0.000 0.199 46 E C 1.037 177.443 176.600 -0.324 0.000 1.005 46 E CA 2.305 58.490 56.400 -0.358 0.000 0.810 46 E CB 0.402 29.967 29.700 -0.225 0.000 0.736 46 E HN 0.564 nan 8.360 nan 0.000 0.460 47 T N 0.781 115.105 114.554 -0.383 0.000 2.867 47 T HA -0.099 4.252 4.350 0.001 0.000 0.268 47 T C 1.995 176.560 174.700 -0.224 0.000 1.057 47 T CA 1.430 63.337 62.100 -0.322 0.000 1.136 47 T CB -0.140 68.520 68.868 -0.347 0.000 0.874 47 T HN 0.379 nan 8.240 nan 0.000 0.466 48 I N -1.567 118.871 120.570 -0.220 0.000 4.403 48 I HA 0.403 4.573 4.170 0.001 0.000 0.331 48 I C 0.699 176.733 176.117 -0.137 0.000 1.327 48 I CA -0.695 60.508 61.300 -0.160 0.000 1.175 48 I CB -0.142 37.770 38.000 -0.146 0.000 1.165 48 I HN 0.086 nan 8.210 nan 0.000 0.413 49 M N 1.175 120.675 119.600 -0.168 0.000 2.248 49 M HA 0.496 4.976 4.480 0.001 0.000 0.337 49 M C 1.175 177.412 176.300 -0.104 0.000 1.121 49 M CA 0.694 55.911 55.300 -0.138 0.000 1.155 49 M CB 1.198 33.683 32.600 -0.192 0.000 1.514 49 M HN 0.080 nan 8.290 nan 0.000 0.452 50 A N 3.215 125.993 122.820 -0.070 0.000 1.872 50 A HA 0.291 4.612 4.320 0.001 0.000 0.214 50 A C 1.352 178.908 177.584 -0.046 0.000 1.187 50 A CA 1.181 53.188 52.037 -0.050 0.000 0.614 50 A CB -0.903 18.077 19.000 -0.032 0.000 0.826 50 A HN 1.038 nan 8.150 nan 0.000 0.442 51 A N -0.804 121.992 122.820 -0.039 0.000 2.406 51 A HA 0.580 4.900 4.320 0.001 0.000 0.243 51 A C 0.328 177.892 177.584 -0.034 0.000 1.082 51 A CA 0.392 52.414 52.037 -0.024 0.000 0.786 51 A CB -0.059 18.939 19.000 -0.003 0.000 1.029 51 A HN 1.628 nan 8.150 nan 0.000 0.495 52 A N -0.036 122.772 122.820 -0.020 0.000 2.569 52 A HA 0.853 5.174 4.320 0.001 0.000 0.290 52 A C 0.839 178.420 177.584 -0.005 0.000 1.136 52 A CA 0.290 52.315 52.037 -0.020 0.000 0.710 52 A CB 0.421 19.404 19.000 -0.029 0.000 1.303 52 A HN 2.825 nan 8.150 nan 0.000 0.413 53 G N 0.369 109.168 108.800 -0.001 0.000 2.634 53 G HA2 -0.334 3.627 3.960 0.001 0.000 0.309 53 G HA3 -0.334 3.627 3.960 0.001 0.000 0.309 53 G C 0.798 175.700 174.900 0.003 0.000 1.265 53 G CA 1.080 46.180 45.100 -0.000 0.000 0.998 53 G HN 0.977 nan 8.290 nan 0.000 0.551 54 E N 0.452 120.649 120.200 -0.005 0.000 2.160 54 E HA -0.034 4.317 4.350 0.001 0.000 0.195 54 E C 2.974 179.567 176.600 -0.012 0.000 0.991 54 E CA 1.370 57.764 56.400 -0.011 0.000 0.810 54 E CB -0.292 29.405 29.700 -0.005 0.000 0.742 54 E HN 0.677 nan 8.360 nan 0.000 0.466 55 A N 1.012 123.832 122.820 -0.001 0.000 1.968 55 A HA -0.008 4.313 4.320 0.001 0.000 0.217 55 A C 2.286 179.883 177.584 0.021 0.000 1.169 55 A CA 1.372 53.412 52.037 0.006 0.000 0.638 55 A CB -0.317 18.686 19.000 0.005 0.000 0.812 55 A HN 0.291 nan 8.150 nan 0.000 0.446 56 A N -0.305 122.536 122.820 0.036 0.000 1.872 56 A HA -0.112 4.209 4.320 0.001 0.000 0.214 56 A C 1.991 179.665 177.584 0.150 0.000 1.187 56 A CA 1.596 53.696 52.037 0.105 0.000 0.614 56 A CB -0.524 18.530 19.000 0.091 0.000 0.826 56 A HN 0.608 nan 8.150 nan 0.000 0.442 57 E N -0.052 120.166 120.200 0.030 0.000 2.085 57 E HA -0.174 4.177 4.350 0.001 0.000 0.194 57 E C 2.107 178.509 176.600 -0.331 0.000 0.994 57 E CA 1.123 57.428 56.400 -0.158 0.000 0.801 57 E CB -0.244 29.357 29.700 -0.165 0.000 0.743 57 E HN 0.544 nan 8.360 nan 0.000 0.453 58 A N 0.994 123.718 122.820 -0.160 0.000 1.933 58 A HA -0.116 4.205 4.320 0.001 0.000 0.218 58 A C 2.359 179.936 177.584 -0.012 0.000 1.175 58 A CA 1.754 53.739 52.037 -0.087 0.000 0.628 58 A CB -0.700 18.291 19.000 -0.016 0.000 0.814 58 A HN 0.414 nan 8.150 nan 0.000 0.444 59 A N -0.446 122.395 122.820 0.034 0.000 1.902 59 A HA -0.014 4.307 4.320 0.001 0.000 0.217 59 A C 2.119 179.762 177.584 0.099 0.000 1.181 59 A CA 1.697 53.791 52.037 0.095 0.000 0.623 59 A CB -0.620 18.466 19.000 0.144 0.000 0.818 59 A HN 0.692 nan 8.150 nan 0.000 0.443 60 L N -0.187 121.059 121.223 0.039 0.000 1.989 60 L HA -0.216 4.124 4.340 0.001 0.000 0.211 60 L C 2.288 179.140 176.870 -0.030 0.000 1.071 60 L CA 2.562 57.297 54.840 -0.175 0.000 0.749 60 L CB -1.075 40.647 42.059 -0.561 0.000 0.890 60 L HN 0.596 nan 8.230 nan 0.000 0.431 61 H N -1.519 117.491 119.070 -0.100 0.000 2.421 61 H HA -0.187 4.369 4.556 0.001 0.000 0.298 61 H C 2.169 177.466 175.328 -0.050 0.000 1.087 61 H CA 1.134 57.135 56.048 -0.078 0.000 1.330 61 H CB 0.184 29.922 29.762 -0.041 0.000 1.388 61 H HN 0.553 nan 8.280 nan 0.000 0.526 62 Q N 0.615 120.476 119.800 0.103 0.000 2.050 62 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 62 Q C 2.562 178.590 176.000 0.047 0.000 0.980 62 Q CA 1.136 56.981 55.803 0.070 0.000 0.840 62 Q CB -0.017 28.762 28.738 0.069 0.000 0.898 62 Q HN 0.459 nan 8.270 nan 0.000 0.424 63 A N 0.661 123.493 122.820 0.020 0.000 1.877 63 A HA -0.164 4.156 4.320 0.001 0.000 0.216 63 A C 1.997 179.504 177.584 -0.127 0.000 1.186 63 A CA 1.213 53.238 52.037 -0.020 0.000 0.620 63 A CB -0.760 18.217 19.000 -0.038 0.000 0.822 63 A HN 0.432 nan 8.150 nan 0.000 0.443 64 L N -0.581 120.507 121.223 -0.224 0.000 2.275 64 L HA -0.098 4.243 4.340 0.001 0.000 0.215 64 L C 1.714 178.592 176.870 0.013 0.000 1.119 64 L CA 0.842 55.508 54.840 -0.291 0.000 0.790 64 L CB -0.349 41.566 42.059 -0.240 0.000 0.919 64 L HN 0.326 nan 8.230 nan 0.000 0.443 65 E N 0.389 120.603 120.200 0.023 0.000 2.474 65 E HA 0.128 4.478 4.350 0.001 0.000 0.195 65 E C 0.975 177.619 176.600 0.074 0.000 1.039 65 E CA 0.026 56.456 56.400 0.049 0.000 0.881 65 E CB 0.231 29.947 29.700 0.026 0.000 0.970 65 E HN 0.277 nan 8.360 nan 0.000 0.486 66 G N 1.504 110.368 108.800 0.106 0.000 2.305 66 G HA2 -0.086 3.874 3.960 0.001 0.000 0.243 66 G HA3 -0.086 3.874 3.960 0.001 0.000 0.243 66 G C 0.787 175.740 174.900 0.088 0.000 1.288 66 G CA -0.195 44.975 45.100 0.116 0.000 0.901 66 G HN -0.047 nan 8.290 nan 0.000 0.516 67 K N 0.790 121.214 120.400 0.040 0.000 2.280 67 K HA -0.033 4.288 4.320 0.001 0.000 0.202 67 K C 1.572 178.155 176.600 -0.028 0.000 1.047 67 K CA 1.120 57.408 56.287 0.001 0.000 0.942 67 K CB 0.285 32.775 32.500 -0.017 0.000 0.739 67 K HN 0.489 nan 8.250 nan 0.000 0.457 68 D N -0.169 120.203 120.400 -0.046 0.000 2.339 68 D HA 0.119 4.759 4.640 0.001 0.000 0.217 68 D C 0.726 177.026 176.300 -0.000 0.000 1.050 68 D CA 0.713 54.665 54.000 -0.081 0.000 0.856 68 D CB 0.291 40.915 40.800 -0.293 0.000 0.922 68 D HN 0.246 nan 8.370 nan 0.000 0.518 69 G N 1.215 110.038 108.800 0.039 0.000 2.750 69 G HA2 -0.188 3.773 3.960 0.001 0.000 0.228 69 G HA3 -0.188 3.773 3.960 0.001 0.000 0.228 69 G C -0.717 174.253 174.900 0.116 0.000 1.367 69 G CA -0.208 44.889 45.100 -0.005 0.000 0.871 69 G HN 0.311 nan 8.290 nan 0.000 0.560 70 Y N -3.548 116.705 120.300 -0.078 0.000 2.609 70 Y HA 0.753 5.303 4.550 0.001 0.000 0.336 70 Y C -0.858 174.938 175.900 -0.173 0.000 1.129 70 Y CA -2.178 55.913 58.100 -0.016 0.000 1.040 70 Y CB 0.574 39.070 38.460 0.060 0.000 1.310 70 Y HN 0.771 nan 8.280 nan 0.000 0.460 71 Y N 1.805 122.218 120.300 0.189 0.000 2.387 71 Y HA 0.616 5.167 4.550 0.001 0.000 0.330 71 Y C -0.598 175.451 175.900 0.249 0.000 1.133 71 Y CA -0.957 57.213 58.100 0.118 0.000 1.152 71 Y CB 1.849 40.352 38.460 0.072 0.000 1.215 71 Y HN 0.672 nan 8.280 nan 0.000 0.466 72 L N 2.958 124.367 121.223 0.310 0.000 2.313 72 L HA 0.683 5.023 4.340 0.001 0.000 0.283 72 L C -1.321 175.610 176.870 0.101 0.000 1.013 72 L CA -0.659 54.325 54.840 0.241 0.000 0.816 72 L CB 1.249 43.441 42.059 0.222 0.000 1.236 72 L HN 0.412 nan 8.230 nan 0.000 0.419 73 V N 5.846 125.762 119.914 0.004 0.000 2.398 73 V HA 0.557 4.677 4.120 0.001 0.000 0.286 73 V C -0.412 175.485 176.094 -0.329 0.000 1.026 73 V CA -0.626 61.518 62.300 -0.260 0.000 0.868 73 V CB 1.745 33.198 31.823 -0.617 0.000 0.982 73 V HN 0.535 nan 8.190 nan 0.000 0.443 74 V N 4.325 124.069 119.914 -0.283 0.000 2.448 74 V HA 0.482 4.603 4.120 0.001 0.000 0.295 74 V C -0.186 175.775 176.094 -0.222 0.000 1.025 74 V CA -0.629 61.558 62.300 -0.188 0.000 0.859 74 V CB 1.736 33.516 31.823 -0.072 0.000 0.988 74 V HN 0.954 nan 8.190 nan 0.000 0.431 75 E N 3.231 123.342 120.200 -0.149 0.000 2.158 75 E HA 0.645 4.995 4.350 0.001 0.000 0.271 75 E C 0.008 176.638 176.600 0.050 0.000 0.911 75 E CA 0.192 56.568 56.400 -0.040 0.000 0.767 75 E CB 1.705 31.458 29.700 0.088 0.000 1.120 75 E HN 1.162 nan 8.360 nan 0.000 0.405 76 G N 2.085 110.920 108.800 0.058 0.000 2.629 76 G HA2 0.040 4.001 3.960 0.001 0.000 0.686 76 G HA3 0.040 4.001 3.960 0.001 0.000 0.686 76 G C 0.052 174.990 174.900 0.063 0.000 1.232 76 G CA -0.644 44.507 45.100 0.085 0.000 0.803 76 G HN 0.764 nan 8.290 nan 0.000 0.638 77 G N -1.084 107.758 108.800 0.071 0.000 2.588 77 G HA2 0.657 4.617 3.960 0.001 0.000 0.281 77 G HA3 0.657 4.617 3.960 0.001 0.000 0.281 77 G C -0.006 174.928 174.900 0.057 0.000 1.236 77 G CA -0.873 44.263 45.100 0.059 0.000 0.969 77 G HN 1.060 nan 8.290 nan 0.000 0.504 78 L N 1.855 123.105 121.223 0.045 0.000 2.294 78 L HA 0.328 4.668 4.340 0.001 0.000 0.283 78 L C -2.094 174.793 176.870 0.027 0.000 1.015 78 L CA -1.862 53.002 54.840 0.041 0.000 0.831 78 L CB 2.428 44.506 42.059 0.032 0.000 1.217 78 L HN 0.325 nan 8.230 nan 0.000 0.420 79 P HA 0.119 nan 4.420 nan 0.000 0.282 79 P C 0.402 177.679 177.300 -0.039 0.000 1.274 79 P CA -0.307 62.797 63.100 0.007 0.000 0.770 79 P CB 1.339 33.081 31.700 0.071 0.000 0.867 80 T N 0.651 115.149 114.554 -0.094 0.000 3.001 80 T HA 0.153 4.504 4.350 0.001 0.000 0.251 80 T C 0.968 175.560 174.700 -0.181 0.000 1.040 80 T CA -0.167 61.872 62.100 -0.101 0.000 0.985 80 T CB -0.233 68.594 68.868 -0.068 0.000 1.011 80 T HN 0.258 nan 8.240 nan 0.000 0.509 81 I N 2.395 122.765 120.570 -0.334 0.000 2.892 81 I HA 0.082 4.252 4.170 0.001 0.000 0.287 81 I C -0.310 175.539 176.117 -0.445 0.000 1.205 81 I CA 0.586 61.596 61.300 -0.484 0.000 1.409 81 I CB 0.215 37.684 38.000 -0.884 0.000 1.367 81 I HN 0.230 nan 8.210 nan 0.000 0.597 82 D N 5.283 125.513 120.400 -0.283 0.000 2.708 82 D HA -0.185 4.456 4.640 0.001 0.000 0.236 82 D C 0.697 176.978 176.300 -0.031 0.000 1.146 82 D CA 1.480 55.420 54.000 -0.100 0.000 0.662 82 D CB -1.467 39.350 40.800 0.029 0.000 1.059 82 D HN 1.111 nan 8.370 nan 0.000 0.428 83 G N -1.456 107.314 108.800 -0.049 0.000 2.198 83 G HA2 0.030 3.990 3.960 0.001 0.000 0.260 83 G HA3 0.030 3.990 3.960 0.001 0.000 0.260 83 G C 1.235 176.140 174.900 0.008 0.000 1.025 83 G CA 0.937 46.031 45.100 -0.010 0.000 0.769 83 G HN 1.655 nan 8.290 nan 0.000 0.507 84 G N -1.491 107.299 108.800 -0.017 0.000 2.159 84 G HA2 -0.318 3.642 3.960 0.001 0.000 0.256 84 G HA3 -0.318 3.642 3.960 0.001 0.000 0.256 84 G C 0.880 175.835 174.900 0.092 0.000 0.977 84 G CA 1.223 46.335 45.100 0.021 0.000 0.652 84 G HN 0.963 nan 8.290 nan 0.000 0.531 85 Q N -1.365 118.516 119.800 0.135 0.000 2.488 85 Q HA 0.030 4.371 4.340 0.001 0.000 0.211 85 Q C 1.726 177.931 176.000 0.343 0.000 0.967 85 Q CA 0.929 56.860 55.803 0.214 0.000 0.926 85 Q CB -0.059 28.802 28.738 0.205 0.000 0.992 85 Q HN 0.747 nan 8.270 nan 0.000 0.506 86 W N 0.164 121.474 121.300 0.017 0.000 3.180 86 W HA 0.227 4.888 4.660 0.001 0.000 0.254 86 W C 0.662 177.191 176.519 0.017 0.000 1.318 86 W CA 0.113 57.465 57.345 0.012 0.000 1.608 86 W CB 0.177 29.642 29.460 0.008 0.000 1.124 86 W HN -0.109 nan 8.180 nan 0.000 0.694 87 G N 0.635 109.572 108.800 0.229 0.000 2.782 87 G HA2 0.587 4.548 3.960 0.001 0.000 0.280 87 G HA3 0.587 4.548 3.960 0.001 0.000 0.280 87 G C -0.934 174.040 174.900 0.123 0.000 1.526 87 G CA -0.613 44.576 45.100 0.150 0.000 1.083 87 G HN -0.215 nan 8.290 nan 0.000 0.552 88 M N 1.784 121.444 119.600 0.100 0.000 2.518 88 M HA 0.563 5.044 4.480 0.001 0.000 0.300 88 M C -1.100 175.246 176.300 0.075 0.000 1.175 88 M CA -1.035 54.318 55.300 0.087 0.000 0.890 88 M CB 2.830 35.469 32.600 0.064 0.000 1.710 88 M HN 0.158 nan 8.290 nan 0.000 0.453 89 V N 1.377 121.342 119.914 0.085 0.000 2.577 89 V HA 0.607 4.728 4.120 0.001 0.000 0.303 89 V C 0.408 176.521 176.094 0.031 0.000 1.042 89 V CA -0.352 61.996 62.300 0.081 0.000 0.872 89 V CB 1.591 33.500 31.823 0.142 0.000 0.998 89 V HN 1.123 nan 8.190 nan 0.000 0.423 90 A N 3.566 126.371 122.820 -0.025 0.000 2.832 90 A HA 0.053 4.373 4.320 0.001 0.000 0.280 90 A C 1.730 179.079 177.584 -0.391 0.000 1.464 90 A CA 1.396 53.358 52.037 -0.125 0.000 0.804 90 A CB -1.578 17.404 19.000 -0.030 0.000 1.020 90 A HN 2.791 nan 8.150 nan 0.000 0.563 91 G N -2.266 106.375 108.800 -0.264 0.000 2.148 91 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 91 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 91 G C -0.118 174.598 174.900 -0.306 0.000 0.981 91 G CA 0.809 45.741 45.100 -0.280 0.000 0.670 91 G HN 1.791 nan 8.290 nan 0.000 0.528 92 H N -0.040 119.060 119.070 0.050 0.000 2.495 92 H HA 0.433 4.989 4.556 0.001 0.000 0.348 92 H C -2.563 172.799 175.328 0.057 0.000 1.113 92 H CA -2.383 53.696 56.048 0.052 0.000 1.195 92 H CB 1.653 31.447 29.762 0.053 0.000 1.521 92 H HN 0.025 nan 8.280 nan 0.000 0.509 93 P HA 0.016 nan 4.420 nan 0.000 0.264 93 P C 1.015 178.387 177.300 0.121 0.000 1.183 93 P CA 0.211 63.386 63.100 0.125 0.000 0.763 93 P CB 0.748 32.506 31.700 0.096 0.000 0.807 94 M N 2.896 122.561 119.600 0.109 0.000 2.106 94 M HA -0.194 4.287 4.480 0.001 0.000 0.259 94 M C 1.926 178.271 176.300 0.076 0.000 1.068 94 M CA 1.881 57.242 55.300 0.102 0.000 1.100 94 M CB -0.621 32.041 32.600 0.103 0.000 1.351 94 M HN 0.376 nan 8.290 nan 0.000 0.404 95 I N 0.420 121.027 120.570 0.061 0.000 2.163 95 I HA -0.310 3.861 4.170 0.001 0.000 0.243 95 I C 2.344 178.481 176.117 0.033 0.000 1.085 95 I CA 1.813 63.138 61.300 0.041 0.000 1.347 95 I CB -0.223 37.793 38.000 0.027 0.000 1.044 95 I HN 0.339 nan 8.210 nan 0.000 0.408 96 E N -0.386 119.837 120.200 0.038 0.000 2.058 96 E HA -0.260 4.091 4.350 0.001 0.000 0.194 96 E C 2.009 178.612 176.600 0.004 0.000 0.997 96 E CA 2.225 58.637 56.400 0.020 0.000 0.801 96 E CB -0.154 29.564 29.700 0.030 0.000 0.746 96 E HN 0.550 nan 8.360 nan 0.000 0.450 97 T N -0.124 114.445 114.554 0.025 0.000 2.777 97 T HA -0.103 4.247 4.350 0.001 0.000 0.266 97 T C 1.914 176.622 174.700 0.013 0.000 1.040 97 T CA 1.627 63.733 62.100 0.010 0.000 1.141 97 T CB -0.467 68.429 68.868 0.047 0.000 0.868 97 T HN 0.222 nan 8.240 nan 0.000 0.444 98 T N 1.774 116.348 114.554 0.033 0.000 2.746 98 T HA -0.074 4.277 4.350 0.001 0.000 0.267 98 T C 1.945 176.662 174.700 0.028 0.000 1.039 98 T CA 1.145 63.267 62.100 0.036 0.000 1.142 98 T CB -0.162 68.731 68.868 0.041 0.000 0.866 98 T HN 0.373 nan 8.240 nan 0.000 0.444 99 K N 1.118 121.529 120.400 0.019 0.000 2.009 99 K HA -0.170 4.151 4.320 0.001 0.000 0.210 99 K C 2.304 178.910 176.600 0.010 0.000 1.049 99 K CA 1.453 57.747 56.287 0.012 0.000 0.929 99 K CB -0.062 32.441 32.500 0.004 0.000 0.714 99 K HN 0.225 nan 8.250 nan 0.000 0.440 100 K N -0.102 120.297 120.400 -0.002 0.000 1.991 100 K HA -0.165 4.156 4.320 0.001 0.000 0.212 100 K C 2.197 178.818 176.600 0.035 0.000 1.049 100 K CA 1.529 57.812 56.287 -0.007 0.000 0.932 100 K CB -0.269 32.202 32.500 -0.047 0.000 0.717 100 K HN 0.228 nan 8.250 nan 0.000 0.441 101 A N 1.346 124.194 122.820 0.045 0.000 1.940 101 A HA -0.158 4.162 4.320 0.001 0.000 0.219 101 A C 2.336 180.041 177.584 0.201 0.000 1.176 101 A CA 1.996 54.108 52.037 0.125 0.000 0.631 101 A CB -0.719 18.315 19.000 0.057 0.000 0.814 101 A HN 0.390 nan 8.150 nan 0.000 0.446 102 A N -0.275 122.605 122.820 0.100 0.000 1.930 102 A HA 0.208 4.529 4.320 0.001 0.000 0.217 102 A C 2.457 180.055 177.584 0.023 0.000 1.175 102 A CA 1.838 53.911 52.037 0.060 0.000 0.627 102 A CB -0.899 18.121 19.000 0.033 0.000 0.815 102 A HN 1.063 nan 8.150 nan 0.000 0.443 103 A N -0.522 122.313 122.820 0.024 0.000 1.972 103 A HA -0.132 4.189 4.320 0.001 0.000 0.219 103 A C 2.007 179.573 177.584 -0.030 0.000 1.169 103 A CA 1.908 53.943 52.037 -0.003 0.000 0.635 103 A CB -0.251 18.749 19.000 0.000 0.000 0.810 103 A HN 0.502 nan 8.150 nan 0.000 0.446 104 K N -0.960 119.427 120.400 -0.021 0.000 2.374 104 K HA 0.406 4.727 4.320 0.001 0.000 0.202 104 K C 0.448 176.811 176.600 -0.394 0.000 1.040 104 K CA 0.294 56.513 56.287 -0.113 0.000 1.085 104 K CB 0.551 33.053 32.500 0.004 0.000 0.873 104 K HN 0.394 nan 8.250 nan 0.000 0.539 105 A N 1.615 124.199 122.820 -0.393 0.000 2.498 105 A HA -0.002 4.318 4.320 0.001 0.000 0.239 105 A C 0.624 177.927 177.584 -0.469 0.000 1.068 105 A CA 0.227 51.899 52.037 -0.609 0.000 0.766 105 A CB 0.316 19.197 19.000 -0.199 0.000 1.003 105 A HN 0.224 nan 8.150 nan 0.000 0.497 106 K N 1.246 121.265 120.400 -0.634 0.000 2.217 106 K HA 0.094 4.414 4.320 0.001 0.000 0.202 106 K C 0.896 177.312 176.600 -0.306 0.000 1.051 106 K CA 1.073 57.026 56.287 -0.557 0.000 0.952 106 K CB 0.053 31.949 32.500 -1.006 0.000 0.736 106 K HN 0.866 nan 8.250 nan 0.000 0.453 107 G N 0.372 109.062 108.800 -0.184 0.000 2.601 107 G HA2 0.518 4.478 3.960 0.001 0.000 0.291 107 G HA3 0.518 4.478 3.960 0.001 0.000 0.291 107 G C -1.709 173.250 174.900 0.098 0.000 1.456 107 G CA -0.876 44.266 45.100 0.070 0.000 0.804 107 G HN 0.001 nan 8.290 nan 0.000 0.499 108 I N 0.892 121.505 120.570 0.071 0.000 2.447 108 I HA 0.419 4.589 4.170 0.001 0.000 0.287 108 I C -0.571 175.567 176.117 0.034 0.000 1.023 108 I CA -0.611 60.720 61.300 0.051 0.000 1.083 108 I CB 2.039 40.051 38.000 0.020 0.000 1.245 108 I HN 0.204 nan 8.210 nan 0.000 0.434 109 I N 5.340 125.926 120.570 0.027 0.000 2.339 109 I HA 0.296 4.466 4.170 0.001 0.000 0.290 109 I C -0.468 175.625 176.117 -0.042 0.000 0.994 109 I CA -0.413 60.893 61.300 0.009 0.000 1.191 109 I CB 1.441 39.463 38.000 0.037 0.000 1.343 109 I HN 0.560 nan 8.210 nan 0.000 0.458 110 C N 7.292 126.555 119.300 -0.063 0.000 2.246 110 C HA 0.395 4.856 4.460 0.001 0.000 0.329 110 C C 0.514 175.434 174.990 -0.116 0.000 1.221 110 C CA -0.689 58.260 59.018 -0.115 0.000 1.697 110 C CB -0.409 27.244 27.740 -0.145 0.000 2.312 110 C HN 0.598 nan 8.230 nan 0.000 0.509 111 I N 4.714 125.175 120.570 -0.182 0.000 2.337 111 I HA 0.560 4.730 4.170 0.001 0.000 0.291 111 I C 0.598 176.641 176.117 -0.123 0.000 1.046 111 I CA 1.394 62.568 61.300 -0.209 0.000 1.324 111 I CB 0.015 37.656 38.000 -0.597 0.000 1.409 111 I HN 0.948 nan 8.210 nan 0.000 0.494 112 G N 3.959 112.728 108.800 -0.052 0.000 2.663 112 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 112 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 112 G C 0.206 175.109 174.900 0.007 0.000 1.246 112 G CA -0.250 44.861 45.100 0.018 0.000 0.795 112 G HN 0.609 nan 8.290 nan 0.000 0.627 113 T N 0.215 114.841 114.554 0.120 0.000 2.803 113 T HA -0.208 4.143 4.350 0.001 0.000 0.269 113 T C 2.570 177.395 174.700 0.209 0.000 1.052 113 T CA 2.333 64.568 62.100 0.226 0.000 1.136 113 T CB -0.355 68.778 68.868 0.440 0.000 0.864 113 T HN 0.726 nan 8.240 nan 0.000 0.467 114 C N 1.803 121.218 119.300 0.191 0.000 2.436 114 C HA -0.090 4.371 4.460 0.001 0.000 0.277 114 C C 3.253 178.281 174.990 0.063 0.000 1.241 114 C CA 1.268 60.379 59.018 0.155 0.000 1.721 114 C CB -1.257 26.568 27.740 0.143 0.000 2.043 114 C HN 0.747 nan 8.230 nan 0.000 0.472 115 S N 1.639 117.339 115.700 0.001 0.000 2.406 115 S HA -0.013 4.458 4.470 0.001 0.000 0.228 115 S C 1.948 176.473 174.600 -0.125 0.000 1.020 115 S CA 1.236 59.408 58.200 -0.047 0.000 0.965 115 S CB -0.560 62.599 63.200 -0.069 0.000 0.798 115 S HN 0.617 nan 8.310 nan 0.000 0.488 116 A N 0.682 123.344 122.820 -0.263 0.000 1.873 116 A HA 0.115 4.435 4.320 0.001 0.000 0.215 116 A C 1.610 178.858 177.584 -0.560 0.000 1.186 116 A CA 1.276 52.941 52.037 -0.619 0.000 0.616 116 A CB -0.572 17.727 19.000 -1.167 0.000 0.823 116 A HN 0.672 nan 8.150 nan 0.000 0.442 117 Y N -3.306 117.036 120.300 0.071 0.000 2.590 117 Y HA 0.437 4.988 4.550 0.001 0.000 0.263 117 Y C 1.632 177.588 175.900 0.095 0.000 1.069 117 Y CA -0.225 57.924 58.100 0.081 0.000 1.242 117 Y CB 0.485 39.007 38.460 0.103 0.000 1.357 117 Y HN 0.453 nan 8.280 nan 0.000 0.556 118 G N -0.504 108.415 108.800 0.197 0.000 2.561 118 G HA2 0.097 4.058 3.960 0.001 0.000 0.203 118 G HA3 0.097 4.058 3.960 0.001 0.000 0.203 118 G C 0.954 175.958 174.900 0.174 0.000 1.101 118 G CA 0.087 45.280 45.100 0.156 0.000 0.711 118 G HN 1.072 nan 8.290 nan 0.000 0.511 119 G N -1.039 107.932 108.800 0.286 0.000 2.601 119 G HA2 0.010 3.970 3.960 0.001 0.000 0.252 119 G HA3 0.010 3.970 3.960 0.001 0.000 0.252 119 G C 1.319 176.310 174.900 0.153 0.000 1.294 119 G CA 1.825 47.151 45.100 0.377 0.000 0.912 119 G HN 1.738 nan 8.290 nan 0.000 0.574 120 V N 1.610 121.466 119.914 -0.096 0.000 2.332 120 V HA -0.209 3.912 4.120 0.001 0.000 0.248 120 V C 3.009 178.813 176.094 -0.484 0.000 1.055 120 V CA 3.393 65.155 62.300 -0.896 0.000 1.038 120 V CB -0.529 30.724 31.823 -0.950 0.000 0.651 120 V HN 0.904 nan 8.190 nan 0.000 0.450 121 Q N 0.168 119.845 119.800 -0.205 0.000 2.369 121 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 121 Q C 2.042 178.003 176.000 -0.064 0.000 0.963 121 Q CA 1.864 57.602 55.803 -0.109 0.000 0.894 121 Q CB -0.501 28.219 28.738 -0.030 0.000 0.965 121 Q HN 0.700 nan 8.270 nan 0.000 0.475 122 K N 0.878 121.253 120.400 -0.041 0.000 2.365 122 K HA 0.182 4.502 4.320 0.001 0.000 0.197 122 K C 0.432 177.027 176.600 -0.007 0.000 1.042 122 K CA 0.455 56.743 56.287 0.002 0.000 0.987 122 K CB 0.136 32.671 32.500 0.059 0.000 0.779 122 K HN 0.212 nan 8.250 nan 0.000 0.484 123 A N 2.117 124.904 122.820 -0.056 0.000 2.520 123 A HA 0.028 4.349 4.320 0.001 0.000 0.235 123 A C -0.568 176.997 177.584 -0.032 0.000 1.065 123 A CA 0.096 52.112 52.037 -0.034 0.000 0.764 123 A CB 0.084 19.022 19.000 -0.103 0.000 1.002 123 A HN 0.336 nan 8.150 nan 0.000 0.502 124 K N 1.926 122.320 120.400 -0.010 0.000 2.489 124 K HA 0.155 4.476 4.320 0.001 0.000 0.278 124 K C -1.576 175.015 176.600 -0.016 0.000 1.000 124 K CA -0.487 55.794 56.287 -0.010 0.000 1.012 124 K CB 0.354 32.851 32.500 -0.005 0.000 0.903 124 K HN 0.558 nan 8.250 nan 0.000 0.485 125 P HA 0.028 nan 4.420 nan 0.000 0.258 125 P C -0.868 176.428 177.300 -0.007 0.000 1.416 125 P CA -0.086 63.011 63.100 -0.005 0.000 0.927 125 P CB 0.068 31.769 31.700 0.002 0.000 1.444 126 N N 1.557 120.250 118.700 -0.011 0.000 2.671 126 N HA -0.115 4.625 4.740 0.001 0.000 0.261 126 N C -1.315 174.188 175.510 -0.012 0.000 1.053 126 N CA 0.535 53.576 53.050 -0.014 0.000 0.732 126 N CB -0.817 37.659 38.487 -0.018 0.000 0.887 126 N HN 0.188 nan 8.380 nan 0.000 0.546 127 P HA -0.102 nan 4.420 nan 0.000 0.220 127 P C 0.996 178.281 177.300 -0.024 0.000 1.148 127 P CA 1.457 64.595 63.100 0.065 0.000 0.803 127 P CB -0.154 31.653 31.700 0.179 0.000 0.782 128 S N -1.691 114.004 115.700 -0.009 0.000 2.575 128 S HA 0.038 4.508 4.470 0.001 0.000 0.215 128 S C 0.825 175.282 174.600 -0.239 0.000 0.966 128 S CA -0.280 57.827 58.200 -0.156 0.000 0.911 128 S CB -0.884 62.391 63.200 0.125 0.000 0.780 128 S HN 0.129 nan 8.310 nan 0.000 0.514 129 Q N 0.476 120.177 119.800 -0.165 0.000 2.451 129 Q HA -0.176 4.164 4.340 0.001 0.000 0.305 129 Q C 0.148 176.102 176.000 -0.077 0.000 1.345 129 Q CA 0.359 56.087 55.803 -0.125 0.000 0.854 129 Q CB -2.321 26.317 28.738 -0.167 0.000 1.162 129 Q HN 0.819 nan 8.270 nan 0.000 0.440 130 A N 1.060 123.857 122.820 -0.039 0.000 2.425 130 A HA 0.477 4.797 4.320 0.001 0.000 0.249 130 A C 0.274 177.865 177.584 0.011 0.000 1.084 130 A CA 0.325 52.359 52.037 -0.004 0.000 0.781 130 A CB 0.610 19.619 19.000 0.015 0.000 1.019 130 A HN 0.302 nan 8.150 nan 0.000 0.490 131 K N 0.917 121.330 120.400 0.022 0.000 2.443 131 K HA 0.563 4.884 4.320 0.001 0.000 0.251 131 K C 0.340 176.969 176.600 0.048 0.000 0.972 131 K CA -0.521 55.787 56.287 0.035 0.000 0.833 131 K CB 2.115 34.628 32.500 0.021 0.000 1.317 131 K HN 0.827 nan 8.250 nan 0.000 0.441 132 G N 0.023 108.862 108.800 0.064 0.000 2.606 132 G HA2 0.157 4.118 3.960 0.001 0.000 0.252 132 G HA3 0.157 4.118 3.960 0.001 0.000 0.252 132 G C 1.025 175.940 174.900 0.024 0.000 1.206 132 G CA -0.592 44.538 45.100 0.050 0.000 0.861 132 G HN 0.303 nan 8.290 nan 0.000 0.561 133 V N 1.190 121.103 119.914 -0.001 0.000 2.255 133 V HA -0.231 3.889 4.120 0.001 0.000 0.247 133 V C 3.212 179.309 176.094 0.004 0.000 1.051 133 V CA 2.782 65.081 62.300 -0.002 0.000 1.018 133 V CB -0.714 31.098 31.823 -0.019 0.000 0.641 133 V HN 0.894 nan 8.190 nan 0.000 0.445 134 S N -0.525 115.176 115.700 0.002 0.000 2.387 134 S HA -0.228 4.243 4.470 0.001 0.000 0.226 134 S C 1.947 176.560 174.600 0.022 0.000 1.026 134 S CA 1.489 59.696 58.200 0.011 0.000 0.972 134 S CB -0.468 62.740 63.200 0.013 0.000 0.814 134 S HN 0.699 nan 8.310 nan 0.000 0.477 135 E N 1.610 121.831 120.200 0.035 0.000 2.085 135 E HA -0.169 4.182 4.350 0.001 0.000 0.194 135 E C 2.039 178.652 176.600 0.022 0.000 0.994 135 E CA 1.294 57.716 56.400 0.037 0.000 0.801 135 E CB -0.379 29.354 29.700 0.054 0.000 0.743 135 E HN 0.718 nan 8.360 nan 0.000 0.453 136 A N 0.168 122.999 122.820 0.018 0.000 1.943 136 A HA 0.079 4.399 4.320 0.001 0.000 0.213 136 A C 1.960 179.548 177.584 0.008 0.000 1.181 136 A CA 0.381 52.425 52.037 0.011 0.000 0.653 136 A CB 0.039 19.046 19.000 0.011 0.000 0.833 136 A HN 0.257 nan 8.150 nan 0.000 0.451 137 L N -1.453 119.776 121.223 0.009 0.000 2.590 137 L HA 0.241 4.581 4.340 0.001 0.000 0.227 137 L C 1.457 178.330 176.870 0.004 0.000 1.099 137 L CA 0.541 55.385 54.840 0.006 0.000 0.872 137 L CB -0.106 41.957 42.059 0.007 0.000 1.088 137 L HN 0.534 nan 8.230 nan 0.000 0.479 138 G N 2.109 110.913 108.800 0.006 0.000 2.273 138 G HA2 -0.234 3.726 3.960 0.001 0.000 0.280 138 G HA3 -0.234 3.726 3.960 0.001 0.000 0.280 138 G C 0.078 174.980 174.900 0.003 0.000 1.047 138 G CA 0.460 45.563 45.100 0.006 0.000 0.869 138 G HN 0.288 nan 8.290 nan 0.000 0.502 139 V N -3.556 116.359 119.914 0.002 0.000 2.628 139 V HA 0.810 4.930 4.120 0.001 0.000 0.306 139 V C 0.366 176.459 176.094 -0.001 0.000 1.045 139 V CA -1.699 60.600 62.300 -0.001 0.000 0.905 139 V CB 1.973 33.794 31.823 -0.002 0.000 0.997 139 V HN 0.382 nan 8.190 nan 0.000 0.436 140 K N 2.573 122.972 120.400 -0.002 0.000 2.322 140 K HA 0.543 4.863 4.320 0.001 0.000 0.283 140 K C 0.069 176.667 176.600 -0.004 0.000 1.042 140 K CA 0.139 56.425 56.287 -0.001 0.000 0.958 140 K CB 0.844 33.344 32.500 -0.000 0.000 0.984 140 K HN 1.143 nan 8.250 nan 0.000 0.473 141 T N 0.920 115.468 114.554 -0.009 0.000 2.908 141 T HA 0.479 4.829 4.350 0.001 0.000 0.290 141 T C 0.071 174.759 174.700 -0.020 0.000 1.034 141 T CA -0.925 61.164 62.100 -0.018 0.000 1.010 141 T CB 0.933 69.776 68.868 -0.042 0.000 1.068 141 T HN 0.414 nan 8.240 nan 0.000 0.481 142 I N 3.123 123.685 120.570 -0.014 0.000 2.297 142 I HA 0.265 4.435 4.170 0.001 0.000 0.291 142 I C -0.142 175.954 176.117 -0.036 0.000 1.033 142 I CA -0.789 60.503 61.300 -0.012 0.000 1.253 142 I CB 0.466 38.472 38.000 0.009 0.000 1.396 142 I HN 0.528 nan 8.210 nan 0.000 0.476 143 N N 7.908 126.566 118.700 -0.070 0.000 2.419 143 N HA 0.340 5.081 4.740 0.001 0.000 0.264 143 N C -0.456 174.977 175.510 -0.129 0.000 1.031 143 N CA -0.317 52.641 53.050 -0.152 0.000 0.951 143 N CB 1.904 40.242 38.487 -0.249 0.000 1.101 143 N HN 0.385 nan 8.380 nan 0.000 0.488 144 I N 4.164 124.689 120.570 -0.074 0.000 2.620 144 I HA 0.275 4.445 4.170 0.001 0.000 0.280 144 I C -2.186 173.944 176.117 0.021 0.000 1.143 144 I CA -1.935 59.394 61.300 0.048 0.000 1.163 144 I CB 0.149 38.272 38.000 0.205 0.000 1.461 144 I HN 0.161 nan 8.210 nan 0.000 0.530 145 P HA 0.663 nan 4.420 nan 0.000 0.310 145 P C 0.047 177.445 177.300 0.163 0.000 1.309 145 P CA -0.184 62.922 63.100 0.009 0.000 0.769 145 P CB 1.927 33.659 31.700 0.054 0.000 1.327 146 G N -2.315 106.567 108.800 0.137 0.000 2.515 146 G HA2 -0.009 3.951 3.960 0.001 0.000 0.686 146 G HA3 -0.009 3.951 3.960 0.001 0.000 0.686 146 G C -1.334 173.622 174.900 0.094 0.000 1.274 146 G CA -0.439 44.724 45.100 0.104 0.000 0.874 146 G HN 0.701 nan 8.290 nan 0.000 0.631 147 C N 3.620 122.944 119.300 0.040 0.000 3.335 147 C HA 0.682 5.142 4.460 0.001 0.000 0.217 147 C C -1.349 173.683 174.990 0.069 0.000 1.330 147 C CA -0.886 58.206 59.018 0.123 0.000 1.470 147 C CB -1.002 26.883 27.740 0.241 0.000 1.806 147 C HN 0.810 nan 8.230 nan 0.000 0.468 148 P HA 0.533 nan 4.420 nan 0.000 0.281 148 P C -2.818 174.561 177.300 0.133 0.000 1.264 148 P CA -1.457 61.697 63.100 0.091 0.000 0.824 148 P CB 0.583 32.331 31.700 0.079 0.000 1.092 149 P HA -0.007 nan 4.420 nan 0.000 0.271 149 P C 0.020 177.474 177.300 0.256 0.000 1.233 149 P CA -0.152 63.081 63.100 0.223 0.000 0.789 149 P CB 0.426 32.243 31.700 0.196 0.000 0.951 150 N N 2.075 120.914 118.700 0.233 0.000 2.458 150 N HA -0.003 4.737 4.740 0.001 0.000 0.258 150 N C -1.161 174.377 175.510 0.046 0.000 1.219 150 N CA -1.220 51.891 53.050 0.100 0.000 0.902 150 N CB 0.412 38.746 38.487 -0.254 0.000 1.076 150 N HN 0.260 nan 8.380 nan 0.000 0.455 151 P HA -0.126 nan 4.420 nan 0.000 0.219 151 P C 1.577 178.863 177.300 -0.023 0.000 1.146 151 P CA 1.065 64.222 63.100 0.095 0.000 0.808 151 P CB 0.321 32.073 31.700 0.086 0.000 0.779 152 I N -0.017 120.470 120.570 -0.139 0.000 2.208 152 I HA -0.265 3.905 4.170 0.001 0.000 0.245 152 I C 2.097 177.911 176.117 -0.504 0.000 1.097 152 I CA 1.481 62.636 61.300 -0.242 0.000 1.363 152 I CB -0.665 37.194 38.000 -0.236 0.000 1.051 152 I HN -0.042 nan 8.210 nan 0.000 0.413 153 N N 0.658 118.977 118.700 -0.636 0.000 2.135 153 N HA -0.172 4.569 4.740 0.001 0.000 0.186 153 N C 1.700 176.872 175.510 -0.564 0.000 1.027 153 N CA 1.176 53.541 53.050 -1.141 0.000 0.849 153 N CB -0.650 37.450 38.487 -0.646 0.000 1.002 153 N HN 0.275 nan 8.380 nan 0.000 0.425 154 F N 1.792 121.568 119.950 -0.291 0.000 2.084 154 F HA -0.079 4.449 4.527 0.001 0.000 0.296 154 F C 2.011 177.745 175.800 -0.111 0.000 1.111 154 F CA 0.990 58.907 58.000 -0.137 0.000 1.224 154 F CB -0.457 38.511 39.000 -0.055 0.000 0.991 154 F HN -0.207 nan 8.300 nan 0.000 0.471 155 V N 0.608 120.349 119.914 -0.287 0.000 2.427 155 V HA -0.155 3.966 4.120 0.001 0.000 0.248 155 V C 2.779 178.730 176.094 -0.238 0.000 1.051 155 V CA 1.740 63.841 62.300 -0.331 0.000 1.048 155 V CB -1.633 30.132 31.823 -0.096 0.000 0.666 155 V HN 0.560 nan 8.190 nan 0.000 0.456 156 G N -0.077 108.617 108.800 -0.178 0.000 2.440 156 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 156 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 156 G C 1.763 176.736 174.900 0.122 0.000 1.154 156 G CA 1.149 46.270 45.100 0.035 0.000 0.767 156 G HN 0.602 nan 8.290 nan 0.000 0.552 157 A N -0.006 122.829 122.820 0.025 0.000 1.898 157 A HA 0.115 4.436 4.320 0.001 0.000 0.216 157 A C 2.623 180.159 177.584 -0.079 0.000 1.181 157 A CA 1.781 53.856 52.037 0.064 0.000 0.620 157 A CB -0.619 18.413 19.000 0.053 0.000 0.819 157 A HN 0.255 nan 8.150 nan 0.000 0.442 158 V N -0.309 119.431 119.914 -0.289 0.000 2.255 158 V HA -0.255 3.865 4.120 0.001 0.000 0.247 158 V C 2.591 178.566 176.094 -0.199 0.000 1.051 158 V CA 2.112 64.214 62.300 -0.331 0.000 1.018 158 V CB -0.916 30.590 31.823 -0.529 0.000 0.641 158 V HN 0.368 nan 8.190 nan 0.000 0.445 159 V N -0.163 119.668 119.914 -0.138 0.000 2.287 159 V HA -0.326 3.795 4.120 0.001 0.000 0.248 159 V C 2.495 178.567 176.094 -0.036 0.000 1.053 159 V CA 2.491 64.743 62.300 -0.079 0.000 1.027 159 V CB -0.985 30.811 31.823 -0.044 0.000 0.646 159 V HN 0.676 nan 8.190 nan 0.000 0.447 160 H N -0.012 119.020 119.070 -0.063 0.000 2.353 160 H HA -0.148 4.408 4.556 0.001 0.000 0.298 160 H C 2.276 177.564 175.328 -0.067 0.000 1.103 160 H CA 2.288 58.311 56.048 -0.043 0.000 1.293 160 H CB -0.117 29.642 29.762 -0.004 0.000 1.372 160 H HN 0.268 nan 8.280 nan 0.000 0.501 161 V N 1.177 121.158 119.914 0.112 0.000 2.515 161 V HA -0.217 3.903 4.120 0.001 0.000 0.250 161 V C 2.938 178.950 176.094 -0.137 0.000 1.058 161 V CA 1.304 63.610 62.300 0.010 0.000 1.064 161 V CB -0.434 31.344 31.823 -0.076 0.000 0.675 161 V HN 0.318 nan 8.190 nan 0.000 0.461 162 L N 0.138 121.235 121.223 -0.211 0.000 2.179 162 L HA -0.069 4.271 4.340 0.001 0.000 0.208 162 L C 2.506 179.313 176.870 -0.106 0.000 1.096 162 L CA 1.946 56.647 54.840 -0.232 0.000 0.779 162 L CB -0.579 41.342 42.059 -0.230 0.000 0.922 162 L HN 0.591 nan 8.230 nan 0.000 0.443 163 T N -4.819 109.671 114.554 -0.107 0.000 2.978 163 T HA 0.091 4.442 4.350 0.001 0.000 0.248 163 T C 1.700 176.321 174.700 -0.131 0.000 1.018 163 T CA -0.094 61.947 62.100 -0.098 0.000 1.026 163 T CB 0.418 69.227 68.868 -0.098 0.000 1.032 163 T HN 0.089 nan 8.240 nan 0.000 0.485 164 K N 0.226 120.496 120.400 -0.216 0.000 2.403 164 K HA 0.576 4.897 4.320 0.001 0.000 0.199 164 K C 0.958 177.471 176.600 -0.145 0.000 1.199 164 K CA 0.380 56.495 56.287 -0.286 0.000 0.924 164 K CB 1.212 33.302 32.500 -0.683 0.000 1.137 164 K HN 0.511 nan 8.250 nan 0.000 0.510 165 G N 1.051 109.825 108.800 -0.042 0.000 2.315 165 G HA2 -0.028 3.933 3.960 0.001 0.000 0.296 165 G HA3 -0.028 3.933 3.960 0.001 0.000 0.296 165 G C -1.372 173.663 174.900 0.225 0.000 1.289 165 G CA -1.101 44.052 45.100 0.087 0.000 0.996 165 G HN 0.004 nan 8.290 nan 0.000 0.487 166 I N 3.128 123.788 120.570 0.150 0.000 2.452 166 I HA 0.244 4.415 4.170 0.001 0.000 0.287 166 I C -1.329 174.824 176.117 0.060 0.000 1.079 166 I CA -1.256 60.103 61.300 0.100 0.000 1.387 166 I CB 0.898 38.930 38.000 0.054 0.000 1.404 166 I HN 0.294 nan 8.210 nan 0.000 0.522 167 P HA 0.105 nan 4.420 nan 0.000 0.274 167 P C -0.910 176.302 177.300 -0.148 0.000 1.237 167 P CA -0.452 62.432 63.100 -0.361 0.000 0.793 167 P CB 0.546 31.803 31.700 -0.739 0.000 0.977 168 D N 0.821 121.149 120.400 -0.121 0.000 2.487 168 D HA 0.131 4.771 4.640 0.001 0.000 0.243 168 D C 0.123 176.380 176.300 -0.071 0.000 1.154 168 D CA 0.652 54.608 54.000 -0.073 0.000 0.876 168 D CB 0.060 40.823 40.800 -0.062 0.000 1.161 168 D HN 0.209 nan 8.370 nan 0.000 0.478 169 L N 2.316 123.512 121.223 -0.046 0.000 2.334 169 L HA 0.293 4.634 4.340 0.001 0.000 0.276 169 L C 0.571 177.419 176.870 -0.037 0.000 1.014 169 L CA -1.258 53.563 54.840 -0.033 0.000 0.815 169 L CB 1.595 43.640 42.059 -0.022 0.000 1.268 169 L HN 0.330 nan 8.230 nan 0.000 0.428 170 D N 0.595 120.970 120.400 -0.042 0.000 2.414 170 D HA -0.048 4.592 4.640 0.001 0.000 0.259 170 D C 0.927 177.194 176.300 -0.055 0.000 1.269 170 D CA -0.443 53.514 54.000 -0.070 0.000 1.028 170 D CB 0.445 41.171 40.800 -0.123 0.000 1.093 170 D HN 0.700 nan 8.370 nan 0.000 0.545 171 E N -0.329 119.829 120.200 -0.070 0.000 2.333 171 E HA -0.252 4.098 4.350 0.001 0.000 0.198 171 E C 0.189 176.774 176.600 -0.025 0.000 1.007 171 E CA 0.947 57.319 56.400 -0.046 0.000 0.845 171 E CB -0.651 29.017 29.700 -0.053 0.000 0.766 171 E HN 0.505 nan 8.360 nan 0.000 0.507 172 N N 0.050 118.734 118.700 -0.027 0.000 2.251 172 N HA 0.180 4.920 4.740 0.001 0.000 0.217 172 N C 0.420 175.998 175.510 0.113 0.000 1.124 172 N CA 0.319 53.395 53.050 0.044 0.000 0.843 172 N CB 1.143 39.621 38.487 -0.013 0.000 1.024 172 N HN 0.334 nan 8.380 nan 0.000 0.501 173 G N 1.161 109.983 108.800 0.037 0.000 2.155 173 G HA2 -0.344 3.616 3.960 0.001 0.000 0.257 173 G HA3 -0.344 3.616 3.960 0.001 0.000 0.257 173 G C -0.044 174.846 174.900 -0.017 0.000 0.983 173 G CA -0.097 45.012 45.100 0.014 0.000 0.676 173 G HN 0.325 nan 8.290 nan 0.000 0.528 174 R N 0.537 121.017 120.500 -0.034 0.000 2.297 174 R HA 0.439 4.780 4.340 0.001 0.000 0.308 174 R C -2.611 173.723 176.300 0.057 0.000 1.029 174 R CA -2.052 54.002 56.100 -0.075 0.000 0.929 174 R CB 0.927 31.064 30.300 -0.272 0.000 1.046 174 R HN 0.036 nan 8.270 nan 0.000 0.461 175 P HA -0.077 nan 4.420 nan 0.000 0.258 175 P C -0.189 177.178 177.300 0.111 0.000 1.172 175 P CA 0.427 63.594 63.100 0.112 0.000 0.762 175 P CB 0.467 32.293 31.700 0.211 0.000 0.764 176 K N 2.554 122.936 120.400 -0.029 0.000 2.280 176 K HA -0.105 4.215 4.320 0.001 0.000 0.202 176 K C 1.659 178.167 176.600 -0.154 0.000 1.047 176 K CA 1.021 57.277 56.287 -0.051 0.000 0.942 176 K CB -0.343 32.116 32.500 -0.069 0.000 0.739 176 K HN 0.429 nan 8.250 nan 0.000 0.457 177 L N -0.470 120.540 121.223 -0.354 0.000 2.127 177 L HA -0.186 4.154 4.340 0.001 0.000 0.211 177 L C 1.561 178.014 176.870 -0.695 0.000 1.089 177 L CA 1.385 55.836 54.840 -0.649 0.000 0.757 177 L CB -0.179 41.216 42.059 -1.106 0.000 0.899 177 L HN 0.143 nan 8.230 nan 0.000 0.434 178 F N -3.605 116.281 119.950 -0.106 0.000 2.637 178 F HA 0.100 4.627 4.527 0.001 0.000 0.284 178 F C 1.243 176.784 175.800 -0.431 0.000 1.105 178 F CA -0.227 57.580 58.000 -0.322 0.000 1.356 178 F CB -0.142 38.566 39.000 -0.488 0.000 1.096 178 F HN -0.147 nan 8.300 nan 0.000 0.616 179 Y N -0.418 119.970 120.300 0.147 0.000 2.584 179 Y HA 0.396 4.946 4.550 0.001 0.000 0.254 179 Y C 2.076 178.057 175.900 0.135 0.000 1.177 179 Y CA -0.229 57.961 58.100 0.150 0.000 1.216 179 Y CB -0.122 38.422 38.460 0.141 0.000 1.172 179 Y HN 0.035 nan 8.280 nan 0.000 0.529 180 G N 0.009 108.906 108.800 0.161 0.000 2.484 180 G HA2 -0.058 3.902 3.960 0.001 0.000 0.218 180 G HA3 -0.058 3.902 3.960 0.001 0.000 0.218 180 G C 0.414 175.456 174.900 0.236 0.000 1.130 180 G CA 0.317 45.486 45.100 0.114 0.000 0.784 180 G HN 0.305 nan 8.290 nan 0.000 0.543 181 E N -0.688 119.656 120.200 0.239 0.000 2.244 181 E HA 0.507 4.858 4.350 0.001 0.000 0.266 181 E C -0.823 175.820 176.600 0.071 0.000 0.914 181 E CA -0.855 55.646 56.400 0.169 0.000 0.794 181 E CB 2.238 31.952 29.700 0.024 0.000 1.210 181 E HN -0.023 nan 8.360 nan 0.000 0.414 182 L N 2.121 123.236 121.223 -0.180 0.000 2.426 182 L HA -0.004 4.337 4.340 0.001 0.000 0.271 182 L C 1.543 178.316 176.870 -0.162 0.000 1.169 182 L CA -0.189 54.436 54.840 -0.358 0.000 0.836 182 L CB 0.529 42.364 42.059 -0.374 0.000 1.112 182 L HN 0.540 nan 8.230 nan 0.000 0.465 183 V N 1.611 121.450 119.914 -0.124 0.000 2.250 183 V HA -0.376 3.745 4.120 0.001 0.000 0.250 183 V C 2.289 178.359 176.094 -0.041 0.000 1.060 183 V CA 2.452 64.705 62.300 -0.079 0.000 1.030 183 V CB -0.866 30.982 31.823 0.042 0.000 0.643 183 V HN 0.966 nan 8.190 nan 0.000 0.445 184 H N 0.564 119.563 119.070 -0.119 0.000 2.353 184 H HA -0.198 4.358 4.556 0.001 0.000 0.298 184 H C 1.990 177.225 175.328 -0.155 0.000 1.103 184 H CA 2.208 58.165 56.048 -0.151 0.000 1.293 184 H CB -0.341 29.263 29.762 -0.265 0.000 1.372 184 H HN 0.436 nan 8.280 nan 0.000 0.501 185 D N -0.405 119.887 120.400 -0.181 0.000 2.263 185 D HA -0.100 4.541 4.640 0.001 0.000 0.208 185 D C 0.777 176.962 176.300 -0.191 0.000 0.971 185 D CA 0.837 54.712 54.000 -0.209 0.000 0.867 185 D CB -0.120 40.612 40.800 -0.114 0.000 0.929 185 D HN 0.484 nan 8.370 nan 0.000 0.492 186 N N -0.259 118.333 118.700 -0.180 0.000 2.234 186 N HA 0.013 4.753 4.740 0.001 0.000 0.227 186 N C -0.342 175.077 175.510 -0.151 0.000 1.151 186 N CA -0.145 52.802 53.050 -0.172 0.000 0.865 186 N CB 0.498 38.866 38.487 -0.199 0.000 1.066 186 N HN 0.066 nan 8.380 nan 0.000 0.515 187 C N 2.542 121.782 119.300 -0.101 0.000 2.576 187 C HA 0.273 4.734 4.460 0.001 0.000 0.401 187 C C -0.925 174.121 174.990 0.094 0.000 1.314 187 C CA -1.377 57.701 59.018 0.101 0.000 1.855 187 C CB 0.435 28.301 27.740 0.210 0.000 2.537 187 C HN 0.236 nan 8.230 nan 0.000 0.578 188 P HA -0.040 nan 4.420 nan 0.000 0.228 188 P C 1.067 178.441 177.300 0.124 0.000 1.151 188 P CA 1.134 64.310 63.100 0.127 0.000 0.770 188 P CB -0.108 31.696 31.700 0.173 0.000 0.786 189 R N -1.202 119.409 120.500 0.185 0.000 2.297 189 R HA 0.104 4.444 4.340 0.001 0.000 0.197 189 R C 1.827 178.224 176.300 0.162 0.000 0.943 189 R CA -0.057 56.183 56.100 0.235 0.000 1.038 189 R CB -0.788 29.685 30.300 0.287 0.000 0.957 189 R HN 0.182 nan 8.270 nan 0.000 0.484 190 L N 2.575 123.827 121.223 0.047 0.000 2.021 190 L HA -0.151 4.189 4.340 0.001 0.000 0.215 190 L C -0.990 175.896 176.870 0.026 0.000 1.074 190 L CA 2.160 56.981 54.840 -0.031 0.000 0.760 190 L CB -0.951 40.992 42.059 -0.194 0.000 0.889 190 L HN 0.017 nan 8.230 nan 0.000 0.433 191 P HA -0.163 nan 4.420 nan 0.000 0.216 191 P C 1.299 178.492 177.300 -0.178 0.000 1.150 191 P CA 1.590 64.604 63.100 -0.143 0.000 0.837 191 P CB -0.269 31.288 31.700 -0.240 0.000 0.786 192 H N -2.108 116.905 119.070 -0.094 0.000 2.353 192 H HA -0.099 4.457 4.556 0.001 0.000 0.300 192 H C 1.957 177.138 175.328 -0.245 0.000 1.090 192 H CA 1.144 57.042 56.048 -0.250 0.000 1.327 192 H CB -1.130 28.471 29.762 -0.268 0.000 1.383 192 H HN 0.148 nan 8.280 nan 0.000 0.508 193 F N 2.130 122.059 119.950 -0.034 0.000 2.095 193 F HA -0.197 4.331 4.527 0.002 0.000 0.298 193 F C 2.318 178.082 175.800 -0.060 0.000 1.104 193 F CA 1.609 59.629 58.000 0.032 0.000 1.232 193 F CB -0.054 39.087 39.000 0.234 0.000 0.987 193 F HN 0.107 nan 8.300 nan 0.000 0.475 194 E N -0.016 120.241 120.200 0.095 0.000 2.110 194 E HA -0.168 4.182 4.350 0.001 0.000 0.193 194 E C 2.009 178.515 176.600 -0.156 0.000 0.988 194 E CA 0.975 57.363 56.400 -0.020 0.000 0.804 194 E CB -0.382 29.338 29.700 0.033 0.000 0.745 194 E HN 0.468 nan 8.360 nan 0.000 0.458 195 A N 0.494 123.194 122.820 -0.199 0.000 2.238 195 A HA 0.090 4.411 4.320 0.001 0.000 0.208 195 A C 0.738 178.120 177.584 -0.337 0.000 1.177 195 A CA 0.167 52.068 52.037 -0.226 0.000 0.804 195 A CB 0.009 18.886 19.000 -0.205 0.000 0.823 195 A HN 0.058 nan 8.150 nan 0.000 0.482 196 S N -0.258 115.121 115.700 -0.535 0.000 3.682 196 S HA -0.148 4.323 4.470 0.001 0.000 0.354 196 S C -0.295 173.747 174.600 -0.931 0.000 1.034 196 S CA 1.107 58.808 58.200 -0.833 0.000 1.084 196 S CB -1.554 61.457 63.200 -0.315 0.000 0.903 196 S HN 0.818 nan 8.310 nan 0.000 0.470 197 E N 0.506 120.130 120.200 -0.960 0.000 2.103 197 E HA 0.440 4.791 4.350 0.001 0.000 0.254 197 E C -0.578 175.671 176.600 -0.586 0.000 0.940 197 E CA -0.206 55.754 56.400 -0.733 0.000 0.771 197 E CB 0.460 29.598 29.700 -0.937 0.000 1.153 197 E HN 0.298 nan 8.360 nan 0.000 0.428 198 F N 0.920 120.942 119.950 0.120 0.000 2.522 198 F HA 0.517 5.044 4.527 0.000 0.000 0.324 198 F C 0.521 176.452 175.800 0.218 0.000 1.077 198 F CA -1.433 56.667 58.000 0.168 0.000 0.944 198 F CB 1.276 40.348 39.000 0.121 0.000 1.175 198 F HN 0.249 nan 8.300 nan 0.000 0.468 199 A N 3.713 126.730 122.820 0.327 0.000 2.362 199 A HA 0.473 4.794 4.320 0.001 0.000 0.276 199 A C -1.795 175.800 177.584 0.018 0.000 1.153 199 A CA -1.097 51.001 52.037 0.101 0.000 0.813 199 A CB 0.031 19.024 19.000 -0.012 0.000 1.081 199 A HN 0.560 nan 8.150 nan 0.000 0.507 200 P HA 0.032 nan 4.420 nan 0.000 0.230 200 P C 0.199 177.424 177.300 -0.125 0.000 1.168 200 P CA 1.063 64.135 63.100 -0.045 0.000 0.793 200 P CB 0.233 31.925 31.700 -0.013 0.000 0.851 201 S N -2.517 113.077 115.700 -0.177 0.000 2.615 201 S HA 0.392 4.863 4.470 0.001 0.000 0.269 201 S C 0.051 174.497 174.600 -0.256 0.000 1.161 201 S CA -0.631 57.439 58.200 -0.218 0.000 0.817 201 S CB -0.107 63.045 63.200 -0.080 0.000 1.131 201 S HN -0.215 nan 8.310 nan 0.000 0.467 202 F N 1.809 121.742 119.950 -0.028 0.000 2.558 202 F HA 0.103 4.631 4.527 0.001 0.000 0.298 202 F C 2.250 178.033 175.800 -0.029 0.000 1.119 202 F CA 1.087 59.072 58.000 -0.026 0.000 1.451 202 F CB -0.022 38.960 39.000 -0.030 0.000 1.091 202 F HN 0.818 nan 8.300 nan 0.000 0.563 203 D N -0.447 120.015 120.400 0.105 0.000 2.350 203 D HA -0.022 4.618 4.640 0.001 0.000 0.213 203 D C 0.804 177.104 176.300 -0.000 0.000 1.031 203 D CA 0.368 54.397 54.000 0.049 0.000 0.861 203 D CB -0.345 40.476 40.800 0.035 0.000 0.926 203 D HN 0.264 nan 8.370 nan 0.000 0.520 204 S N 0.368 116.051 115.700 -0.029 0.000 2.584 204 S HA 0.013 4.483 4.470 0.001 0.000 0.270 204 S C 1.112 175.652 174.600 -0.099 0.000 1.346 204 S CA -0.497 57.662 58.200 -0.068 0.000 1.018 204 S CB 1.900 65.045 63.200 -0.091 0.000 0.899 204 S HN -0.097 nan 8.310 nan 0.000 0.542 205 E N 1.465 121.588 120.200 -0.129 0.000 2.153 205 E HA -0.135 4.216 4.350 0.001 0.000 0.194 205 E C 1.831 178.242 176.600 -0.315 0.000 0.988 205 E CA 1.372 57.668 56.400 -0.174 0.000 0.811 205 E CB -0.444 29.161 29.700 -0.158 0.000 0.746 205 E HN 0.818 nan 8.360 nan 0.000 0.466 206 E N 0.806 120.757 120.200 -0.415 0.000 2.085 206 E HA -0.151 4.199 4.350 0.001 0.000 0.194 206 E C 1.940 178.284 176.600 -0.427 0.000 0.994 206 E CA 1.438 57.389 56.400 -0.750 0.000 0.801 206 E CB -0.282 29.144 29.700 -0.457 0.000 0.743 206 E HN 0.276 nan 8.360 nan 0.000 0.453 207 A N 1.124 123.830 122.820 -0.191 0.000 1.873 207 A HA -0.219 4.101 4.320 0.001 0.000 0.215 207 A C 1.882 179.440 177.584 -0.042 0.000 1.186 207 A CA 1.636 53.636 52.037 -0.062 0.000 0.616 207 A CB -0.347 18.649 19.000 -0.007 0.000 0.823 207 A HN 0.099 nan 8.150 nan 0.000 0.442 208 K N 0.030 120.388 120.400 -0.069 0.000 2.152 208 K HA -0.132 4.188 4.320 0.001 0.000 0.206 208 K C 1.626 178.198 176.600 -0.046 0.000 1.048 208 K CA 1.510 57.771 56.287 -0.043 0.000 0.933 208 K CB -0.162 32.308 32.500 -0.050 0.000 0.721 208 K HN 0.371 nan 8.250 nan 0.000 0.447 209 K N -0.128 120.197 120.400 -0.125 0.000 2.525 209 K HA -0.005 4.315 4.320 0.001 0.000 0.192 209 K C 0.680 177.328 176.600 0.081 0.000 1.029 209 K CA 0.574 56.820 56.287 -0.068 0.000 1.029 209 K CB 0.300 32.649 32.500 -0.251 0.000 0.814 209 K HN 0.400 nan 8.250 nan 0.000 0.503 210 G N 1.693 110.532 108.800 0.065 0.000 2.182 210 G HA2 -0.242 3.718 3.960 0.001 0.000 0.248 210 G HA3 -0.242 3.718 3.960 0.001 0.000 0.248 210 G C -0.046 174.930 174.900 0.126 0.000 1.042 210 G CA -0.379 44.797 45.100 0.126 0.000 0.775 210 G HN 0.098 nan 8.290 nan 0.000 0.501 211 F N -0.192 119.595 119.950 -0.271 0.000 2.485 211 F HA 0.477 5.005 4.527 0.001 0.000 0.327 211 F C 1.798 177.552 175.800 -0.076 0.000 1.203 211 F CA -1.073 56.668 58.000 -0.431 0.000 1.295 211 F CB 0.202 39.034 39.000 -0.281 0.000 1.191 211 F HN 0.332 nan 8.300 nan 0.000 0.588 212 C N 3.412 122.825 119.300 0.190 0.000 2.703 212 C HA 0.224 4.685 4.460 0.001 0.000 0.411 212 C C 1.306 176.546 174.990 0.417 0.000 1.290 212 C CA -0.523 58.723 59.018 0.381 0.000 2.054 212 C CB -0.965 27.110 27.740 0.558 0.000 2.732 212 C HN 0.687 nan 8.230 nan 0.000 0.650 213 L N 4.540 125.967 121.223 0.340 0.000 2.769 213 L HA 0.134 4.475 4.340 0.001 0.000 0.240 213 L C 1.366 178.343 176.870 0.177 0.000 1.163 213 L CA -0.069 54.885 54.840 0.191 0.000 0.962 213 L CB -0.696 41.437 42.059 0.123 0.000 1.258 213 L HN 0.857 nan 8.230 nan 0.000 0.513 214 Y N 1.620 121.998 120.300 0.130 0.000 2.207 214 Y HA -0.290 4.261 4.550 0.001 0.000 0.287 214 Y C 2.377 178.165 175.900 -0.186 0.000 1.156 214 Y CA 1.906 59.995 58.100 -0.018 0.000 1.182 214 Y CB 0.153 38.629 38.460 0.026 0.000 0.979 214 Y HN 0.282 nan 8.280 nan 0.000 0.521 215 E N -0.582 119.445 120.200 -0.289 0.000 2.481 215 E HA -0.021 4.329 4.350 0.001 0.000 0.195 215 E C 1.201 177.680 176.600 -0.202 0.000 1.047 215 E CA 0.204 56.407 56.400 -0.328 0.000 0.867 215 E CB -0.091 29.463 29.700 -0.242 0.000 0.858 215 E HN 0.522 nan 8.360 nan 0.000 0.513 216 L N -0.733 120.397 121.223 -0.154 0.000 2.700 216 L HA 0.320 4.661 4.340 0.001 0.000 0.234 216 L C 1.065 177.939 176.870 0.006 0.000 1.156 216 L CA 0.426 55.200 54.840 -0.110 0.000 0.946 216 L CB 0.842 42.713 42.059 -0.315 0.000 1.216 216 L HN 0.312 nan 8.230 nan 0.000 0.493 217 G N -0.770 107.975 108.800 -0.092 0.000 2.168 217 G HA2 -0.261 3.700 3.960 0.001 0.000 0.197 217 G HA3 -0.261 3.700 3.960 0.001 0.000 0.197 217 G C 0.290 175.156 174.900 -0.056 0.000 0.997 217 G CA -0.160 44.889 45.100 -0.086 0.000 0.658 217 G HN 0.263 nan 8.290 nan 0.000 0.513 218 C N 2.134 121.427 119.300 -0.012 0.000 2.592 218 C HA 0.454 4.915 4.460 0.001 0.000 0.408 218 C C 1.642 176.702 174.990 0.116 0.000 1.436 218 C CA 0.299 59.368 59.018 0.085 0.000 1.595 218 C CB -0.048 27.794 27.740 0.170 0.000 2.487 218 C HN 0.346 nan 8.230 nan 0.000 0.610 219 K N 4.366 124.822 120.400 0.094 0.000 2.417 219 K HA 0.118 4.438 4.320 0.001 0.000 0.196 219 K C 1.924 178.561 176.600 0.061 0.000 1.023 219 K CA 0.731 57.068 56.287 0.083 0.000 1.122 219 K CB -0.436 32.112 32.500 0.081 0.000 0.850 219 K HN 0.996 nan 8.250 nan 0.000 0.521 220 G N 2.994 111.848 108.800 0.089 0.000 2.513 220 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 220 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 220 G C -1.072 173.800 174.900 -0.047 0.000 1.160 220 G CA 0.606 45.753 45.100 0.079 0.000 0.767 220 G HN 0.287 nan 8.290 nan 0.000 0.571 221 P HA 0.021 nan 4.420 nan 0.000 0.228 221 P C 1.273 178.455 177.300 -0.197 0.000 1.151 221 P CA 1.372 64.234 63.100 -0.397 0.000 0.770 221 P CB 0.006 31.316 31.700 -0.651 0.000 0.786 222 V N -6.940 112.908 119.914 -0.110 0.000 3.252 222 V HA 0.333 4.453 4.120 0.001 0.000 0.320 222 V C 0.060 176.116 176.094 -0.063 0.000 1.459 222 V CA -0.128 62.132 62.300 -0.067 0.000 1.095 222 V CB -0.283 31.547 31.823 0.012 0.000 0.997 222 V HN -0.193 nan 8.190 nan 0.000 0.469 223 T N 1.233 115.712 114.554 -0.125 0.000 2.812 223 T HA 0.633 4.983 4.350 0.001 0.000 0.282 223 T C -1.191 173.426 174.700 -0.139 0.000 0.990 223 T CA -0.050 62.020 62.100 -0.049 0.000 0.960 223 T CB 1.256 70.122 68.868 -0.003 0.000 0.948 223 T HN 0.259 nan 8.240 nan 0.000 0.438 224 Y N 3.491 123.841 120.300 0.082 0.000 2.425 224 Y HA 0.576 5.127 4.550 0.001 0.000 0.347 224 Y C 0.804 176.835 175.900 0.218 0.000 0.976 224 Y CA -0.324 57.852 58.100 0.127 0.000 1.190 224 Y CB 0.643 39.187 38.460 0.141 0.000 1.136 224 Y HN 0.529 nan 8.280 nan 0.000 0.517 225 N N 1.277 120.098 118.700 0.202 0.000 3.127 225 N HA 0.081 4.822 4.740 0.001 0.000 0.239 225 N C -0.949 174.514 175.510 -0.079 0.000 1.407 225 N CA -0.605 52.499 53.050 0.090 0.000 0.891 225 N CB 1.049 39.616 38.487 0.133 0.000 1.447 225 N HN 0.565 nan 8.380 nan 0.000 0.507 226 N N -0.343 118.240 118.700 -0.194 0.000 2.273 226 N HA 0.116 4.856 4.740 0.001 0.000 0.231 226 N C 0.914 176.222 175.510 -0.337 0.000 1.134 226 N CA -0.153 52.755 53.050 -0.237 0.000 0.856 226 N CB -0.940 37.423 38.487 -0.207 0.000 1.068 226 N HN 0.426 nan 8.380 nan 0.000 0.510 227 C N 1.145 120.252 119.300 -0.323 0.000 2.393 227 C HA -0.078 4.382 4.460 0.001 0.000 0.276 227 C C -0.079 174.456 174.990 -0.758 0.000 1.215 227 C CA 1.017 59.805 59.018 -0.384 0.000 1.743 227 C CB -1.299 26.483 27.740 0.069 0.000 2.044 227 C HN 0.427 nan 8.230 nan 0.000 0.464 228 P HA -0.086 nan 4.420 nan 0.000 0.223 228 P C 1.225 178.139 177.300 -0.643 0.000 1.151 228 P CA 1.653 63.876 63.100 -1.463 0.000 0.787 228 P CB -0.066 30.853 31.700 -1.302 0.000 0.788 229 K N 0.864 120.986 120.400 -0.463 0.000 2.076 229 K HA -0.045 4.275 4.320 0.001 0.000 0.204 229 K C 1.797 178.253 176.600 -0.239 0.000 1.051 229 K CA 1.383 57.501 56.287 -0.282 0.000 0.949 229 K CB -0.406 31.960 32.500 -0.224 0.000 0.726 229 K HN 0.047 nan 8.250 nan 0.000 0.443 230 V N -1.274 118.467 119.914 -0.289 0.000 3.565 230 V HA 0.292 4.412 4.120 0.001 0.000 0.260 230 V C 0.645 176.578 176.094 -0.268 0.000 1.231 230 V CA -0.312 61.836 62.300 -0.254 0.000 1.100 230 V CB -0.866 30.796 31.823 -0.269 0.000 0.807 230 V HN 0.255 nan 8.190 nan 0.000 0.454 231 L N -1.528 119.501 121.223 -0.323 0.000 0.656 231 L HA -0.217 4.124 4.340 0.001 0.000 0.356 231 L C -0.405 176.251 176.870 -0.356 0.000 1.039 231 L CA 0.637 55.362 54.840 -0.191 0.000 1.223 231 L CB -1.126 40.937 42.059 0.006 0.000 0.108 231 L HN 0.274 nan 8.230 nan 0.000 0.102 232 F N -0.226 119.763 119.950 0.065 0.000 2.508 232 F HA 0.384 4.911 4.527 0.001 0.000 0.325 232 F C 0.919 176.743 175.800 0.041 0.000 1.090 232 F CA -0.111 57.916 58.000 0.046 0.000 0.945 232 F CB 1.460 40.499 39.000 0.065 0.000 1.156 232 F HN 0.596 nan 8.300 nan 0.000 0.463 233 N N 0.755 119.574 118.700 0.199 0.000 2.708 233 N HA -0.303 4.438 4.740 0.001 0.000 0.251 233 N C -0.050 175.508 175.510 0.080 0.000 1.123 233 N CA 0.884 54.007 53.050 0.123 0.000 0.739 233 N CB -1.207 37.359 38.487 0.131 0.000 1.113 233 N HN 0.655 nan 8.380 nan 0.000 0.561 234 Q N -3.695 116.136 119.800 0.052 0.000 2.406 234 Q HA -0.228 4.113 4.340 0.001 0.000 0.236 234 Q C 0.890 176.924 176.000 0.057 0.000 0.799 234 Q CA 1.572 57.394 55.803 0.031 0.000 1.286 234 Q CB -1.863 26.887 28.738 0.019 0.000 1.615 234 Q HN 0.833 nan 8.270 nan 0.000 0.621 235 V N -6.471 113.499 119.914 0.093 0.000 3.368 235 V HA 0.508 4.628 4.120 0.001 0.000 0.255 235 V C 0.490 176.670 176.094 0.142 0.000 1.466 235 V CA 0.572 62.934 62.300 0.102 0.000 1.095 235 V CB 1.001 32.876 31.823 0.087 0.000 0.899 235 V HN 0.219 nan 8.190 nan 0.000 0.440 236 N N -0.140 118.682 118.700 0.205 0.000 3.046 236 N HA 0.464 5.205 4.740 0.001 0.000 0.243 236 N C -2.291 173.493 175.510 0.456 0.000 1.452 236 N CA 0.009 53.218 53.050 0.265 0.000 0.882 236 N CB 2.496 41.083 38.487 0.166 0.000 1.425 236 N HN 0.503 nan 8.380 nan 0.000 0.517 237 W N 0.246 121.648 121.300 0.170 0.000 3.075 237 W HA 0.511 5.171 4.660 0.000 0.000 0.334 237 W C -2.559 174.038 176.519 0.130 0.000 1.243 237 W CA -1.277 56.210 57.345 0.236 0.000 1.170 237 W CB -0.451 29.172 29.460 0.272 0.000 1.452 237 W HN 0.327 nan 8.180 nan 0.000 0.572 238 P HA -0.206 nan 4.420 nan 0.000 0.216 238 P C 1.816 178.848 177.300 -0.445 0.000 1.153 238 P CA 2.191 65.173 63.100 -0.196 0.000 0.858 238 P CB 0.289 31.940 31.700 -0.081 0.000 0.789 239 V N -0.413 118.862 119.914 -1.064 0.000 2.515 239 V HA -0.238 3.883 4.120 0.001 0.000 0.250 239 V C 2.633 178.329 176.094 -0.663 0.000 1.058 239 V CA 1.699 63.452 62.300 -0.912 0.000 1.064 239 V CB -1.171 29.963 31.823 -1.149 0.000 0.675 239 V HN 0.197 nan 8.190 nan 0.000 0.461 240 Q N 0.157 119.416 119.800 -0.902 0.000 2.226 240 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 240 Q C 1.848 177.758 176.000 -0.150 0.000 0.975 240 Q CA 1.598 57.211 55.803 -0.317 0.000 0.866 240 Q CB -0.166 28.498 28.738 -0.123 0.000 0.915 240 Q HN 0.642 nan 8.270 nan 0.000 0.440 241 A N -0.497 122.217 122.820 -0.177 0.000 2.302 241 A HA 0.328 4.648 4.320 0.001 0.000 0.219 241 A C 1.250 178.824 177.584 -0.018 0.000 1.243 241 A CA 0.637 52.634 52.037 -0.068 0.000 0.856 241 A CB -0.503 18.460 19.000 -0.061 0.000 0.893 241 A HN 0.570 nan 8.150 nan 0.000 0.491 242 G N -1.083 107.702 108.800 -0.025 0.000 2.155 242 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 242 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 242 G C 0.073 175.080 174.900 0.177 0.000 0.983 242 G CA 0.521 45.667 45.100 0.076 0.000 0.676 242 G HN 0.829 nan 8.290 nan 0.000 0.528 243 H N 0.978 120.052 119.070 0.007 0.000 2.495 243 H HA 0.465 5.021 4.556 0.001 0.000 0.348 243 H C -2.406 172.938 175.328 0.027 0.000 1.113 243 H CA -1.548 54.541 56.048 0.069 0.000 1.195 243 H CB 2.654 32.385 29.762 -0.051 0.000 1.521 243 H HN 0.103 nan 8.280 nan 0.000 0.509 244 P HA -0.079 nan 4.420 nan 0.000 0.266 244 P C 0.277 177.647 177.300 0.117 0.000 1.195 244 P CA -0.063 63.059 63.100 0.037 0.000 0.768 244 P CB 0.604 32.280 31.700 -0.040 0.000 0.838 245 C N 4.318 123.669 119.300 0.085 0.000 2.642 245 C HA 0.060 4.521 4.460 0.001 0.000 0.420 245 C C 2.074 177.070 174.990 0.010 0.000 1.349 245 C CA -0.057 59.006 59.018 0.076 0.000 1.821 245 C CB -1.689 26.139 27.740 0.146 0.000 2.637 245 C HN 0.521 nan 8.230 nan 0.000 0.605 246 L N 4.937 126.102 121.223 -0.097 0.000 2.567 246 L HA 0.256 4.596 4.340 0.001 0.000 0.225 246 L C 1.988 178.844 176.870 -0.024 0.000 1.119 246 L CA 0.823 55.562 54.840 -0.167 0.000 0.871 246 L CB -0.671 41.065 42.059 -0.540 0.000 1.036 246 L HN 1.104 nan 8.230 nan 0.000 0.459 247 G N 0.339 109.063 108.800 -0.128 0.000 2.149 247 G HA2 -0.308 3.652 3.960 0.001 0.000 0.235 247 G HA3 -0.308 3.652 3.960 0.001 0.000 0.235 247 G C 0.901 175.462 174.900 -0.565 0.000 1.018 247 G CA 0.268 45.276 45.100 -0.153 0.000 0.728 247 G HN 0.532 nan 8.290 nan 0.000 0.508 248 C N -0.208 118.557 119.300 -0.892 0.000 2.449 248 C HA 0.350 4.810 4.460 0.001 0.000 0.283 248 C C 2.790 177.264 174.990 -0.859 0.000 1.453 248 C CA 1.407 59.386 59.018 -1.732 0.000 1.779 248 C CB -1.006 26.123 27.740 -1.018 0.000 1.779 248 C HN 1.253 nan 8.230 nan 0.000 0.546 249 S N -0.641 114.865 115.700 -0.324 0.000 2.575 249 S HA 0.172 4.643 4.470 0.001 0.000 0.215 249 S C 0.162 174.788 174.600 0.042 0.000 0.966 249 S CA 0.042 58.234 58.200 -0.013 0.000 0.911 249 S CB -0.361 62.950 63.200 0.184 0.000 0.780 249 S HN 0.679 nan 8.310 nan 0.000 0.514 250 E N 2.908 123.082 120.200 -0.043 0.000 2.266 250 E HA 0.414 4.765 4.350 0.001 0.000 0.277 250 E C -2.841 173.741 176.600 -0.029 0.000 1.018 250 E CA -2.888 53.497 56.400 -0.025 0.000 0.840 250 E CB 0.651 30.362 29.700 0.020 0.000 1.082 250 E HN 0.151 nan 8.360 nan 0.000 0.395 251 P HA -0.029 nan 4.420 nan 0.000 0.265 251 P C -0.528 176.759 177.300 -0.021 0.000 1.193 251 P CA 0.321 63.142 63.100 -0.465 0.000 0.765 251 P CB 0.303 31.537 31.700 -0.777 0.000 0.823 252 D N 0.915 121.399 120.400 0.141 0.000 2.911 252 D HA -0.233 4.407 4.640 0.001 0.000 0.227 252 D C 0.709 177.065 176.300 0.094 0.000 1.164 252 D CA 0.831 54.913 54.000 0.136 0.000 0.782 252 D CB -1.798 39.046 40.800 0.073 0.000 1.094 252 D HN 0.529 nan 8.370 nan 0.000 0.425 253 F N -1.828 118.103 119.950 -0.033 0.000 2.250 253 F HA -0.076 4.452 4.527 0.001 0.000 0.301 253 F C 2.067 177.804 175.800 -0.105 0.000 1.077 253 F CA 0.553 58.488 58.000 -0.108 0.000 1.348 253 F CB -0.963 37.935 39.000 -0.171 0.000 1.040 253 F HN 0.074 nan 8.300 nan 0.000 0.509 254 W N 1.407 122.330 121.300 -0.628 0.000 2.350 254 W HA -0.164 4.496 4.660 0.001 0.000 0.289 254 W C 1.808 178.165 176.519 -0.270 0.000 1.215 254 W CA 1.344 58.405 57.345 -0.473 0.000 1.236 254 W CB -0.320 28.898 29.460 -0.402 0.000 1.130 254 W HN 0.092 nan 8.180 nan 0.000 0.541 255 D N -1.946 118.461 120.400 0.010 0.000 2.422 255 D HA -0.035 4.605 4.640 0.001 0.000 0.218 255 D C 2.164 178.440 176.300 -0.039 0.000 1.047 255 D CA 1.691 55.681 54.000 -0.017 0.000 0.885 255 D CB -0.237 40.572 40.800 0.015 0.000 1.035 255 D HN 0.193 nan 8.370 nan 0.000 0.502 256 T N -1.754 112.790 114.554 -0.017 0.000 3.035 256 T HA 0.045 4.396 4.350 0.001 0.000 0.259 256 T C 1.631 176.323 174.700 -0.013 0.000 1.078 256 T CA 0.292 62.389 62.100 -0.005 0.000 1.132 256 T CB 0.127 69.009 68.868 0.025 0.000 0.900 256 T HN -0.130 nan 8.240 nan 0.000 0.480 257 M N 2.795 122.386 119.600 -0.015 0.000 2.371 257 M HA 0.248 4.729 4.480 0.001 0.000 0.246 257 M C 0.562 176.730 176.300 -0.220 0.000 1.103 257 M CA 0.252 55.557 55.300 0.007 0.000 1.010 257 M CB -0.332 32.415 32.600 0.245 0.000 1.457 257 M HN 0.401 nan 8.290 nan 0.000 0.486 258 T N -0.004 114.321 114.554 -0.381 0.000 2.907 258 T HA 0.621 4.971 4.350 0.001 0.000 0.284 258 T C -2.563 171.999 174.700 -0.230 0.000 1.004 258 T CA -1.578 60.206 62.100 -0.526 0.000 1.063 258 T CB 1.089 69.610 68.868 -0.578 0.000 0.992 258 T HN -0.007 nan 8.240 nan 0.000 0.483 259 P HA 0.294 nan 4.420 nan 0.000 0.275 259 P C 0.088 177.318 177.300 -0.117 0.000 1.227 259 P CA -0.695 62.313 63.100 -0.152 0.000 0.781 259 P CB 0.301 31.996 31.700 -0.008 0.000 0.906 260 F N 0.024 119.975 119.950 0.002 0.000 2.234 260 F HA -0.073 4.455 4.527 0.001 0.000 0.299 260 F C 1.488 177.120 175.800 -0.281 0.000 1.087 260 F CA 1.333 59.239 58.000 -0.158 0.000 1.340 260 F CB -0.868 37.984 39.000 -0.247 0.000 1.031 260 F HN 0.369 nan 8.300 nan 0.000 0.500 261 Y N -0.228 120.203 120.300 0.218 0.000 2.493 261 Y HA 0.222 4.772 4.550 0.001 0.000 0.275 261 Y C 0.381 176.296 175.900 0.026 0.000 1.183 261 Y CA -0.347 57.832 58.100 0.131 0.000 1.258 261 Y CB -0.480 38.076 38.460 0.160 0.000 1.108 261 Y HN 0.015 nan 8.280 nan 0.000 0.521 262 E N -0.740 119.508 120.200 0.081 0.000 2.410 262 E HA 0.255 4.605 4.350 0.001 0.000 0.269 262 E C -0.029 176.515 176.600 -0.093 0.000 0.937 262 E CA -0.731 55.659 56.400 -0.016 0.000 0.793 262 E CB 1.367 31.066 29.700 -0.002 0.000 1.314 262 E HN -0.026 nan 8.360 nan 0.000 0.447 263 Q N -0.029 119.673 119.800 -0.163 0.000 2.392 263 Q HA 0.146 4.487 4.340 0.001 0.000 0.203 263 Q C 0.721 176.657 176.000 -0.106 0.000 0.917 263 Q CA 0.061 55.749 55.803 -0.191 0.000 0.939 263 Q CB 0.614 29.152 28.738 -0.334 0.000 1.063 263 Q HN 0.667 nan 8.270 nan 0.000 0.516 264 G N 0.000 108.753 108.800 -0.079 0.000 5.446 264 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 264 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 264 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925