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 1yrq_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 GIPDLDSNGR 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 0.000 175.353 175.328 0.042 0.000 0.993 5 H CA 0.000 56.069 56.048 0.035 0.000 1.023 5 H CB 0.000 29.783 29.762 0.035 0.000 1.292 6 R N 2.976 123.506 120.500 0.050 0.000 2.407 6 R HA 0.496 4.835 4.340 -0.001 0.000 0.303 6 R C -2.619 173.729 176.300 0.079 0.000 0.981 6 R CA -1.609 54.524 56.100 0.056 0.000 0.905 6 R CB 1.698 32.031 30.300 0.054 0.000 1.099 6 R HN 0.456 nan 8.270 nan 0.000 0.459 7 P HA -0.054 nan 4.420 nan 0.000 0.265 7 P C -0.639 176.764 177.300 0.171 0.000 1.193 7 P CA 0.062 63.247 63.100 0.142 0.000 0.765 7 P CB 0.860 32.643 31.700 0.139 0.000 0.823 8 S N 2.630 118.456 115.700 0.210 0.000 2.523 8 S HA 0.353 4.822 4.470 -0.001 0.000 0.275 8 S C -0.396 174.385 174.600 0.302 0.000 1.281 8 S CA -0.502 57.829 58.200 0.219 0.000 1.050 8 S CB -0.054 63.263 63.200 0.196 0.000 0.937 8 S HN 0.153 nan 8.310 nan 0.000 0.492 9 V N 5.771 125.848 119.914 0.270 0.000 2.495 9 V HA 0.534 4.653 4.120 -0.001 0.000 0.298 9 V C -0.454 175.824 176.094 0.307 0.000 1.031 9 V CA -0.681 61.806 62.300 0.313 0.000 0.871 9 V CB 1.900 33.891 31.823 0.279 0.000 0.988 9 V HN 0.770 nan 8.190 nan 0.000 0.432 10 V N 4.189 124.297 119.914 0.323 0.000 2.495 10 V HA 0.508 4.627 4.120 -0.001 0.000 0.298 10 V C -1.032 175.286 176.094 0.373 0.000 1.031 10 V CA -0.579 61.894 62.300 0.289 0.000 0.871 10 V CB 2.051 33.917 31.823 0.071 0.000 0.988 10 V HN 0.883 nan 8.190 nan 0.000 0.432 11 W N 7.040 128.471 121.300 0.217 0.000 2.554 11 W HA 0.661 5.320 4.660 -0.002 0.000 0.324 11 W C -1.778 174.816 176.519 0.124 0.000 1.018 11 W CA -1.180 56.239 57.345 0.124 0.000 1.243 11 W CB 1.450 30.948 29.460 0.063 0.000 1.345 11 W HN 0.399 nan 8.180 nan 0.000 0.441 12 L N 5.567 127.015 121.223 0.375 0.000 2.331 12 L HA 0.363 4.702 4.340 -0.001 0.000 0.275 12 L C -0.537 176.460 176.870 0.211 0.000 1.022 12 L CA -1.086 53.952 54.840 0.331 0.000 0.812 12 L CB 1.730 43.914 42.059 0.210 0.000 1.257 12 L HN 0.305 nan 8.230 nan 0.000 0.435 13 H N 1.041 120.307 119.070 0.327 0.000 2.551 13 H HA 0.362 4.917 4.556 -0.001 0.000 0.321 13 H C -0.504 174.926 175.328 0.171 0.000 1.028 13 H CA -0.359 55.836 56.048 0.245 0.000 1.215 13 H CB 1.186 31.055 29.762 0.178 0.000 1.414 13 H HN 0.579 nan 8.280 nan 0.000 0.480 14 N N 1.347 120.185 118.700 0.231 0.000 1.785 14 N HA 0.414 5.153 4.740 -0.001 0.000 0.207 14 N C -0.203 175.396 175.510 0.148 0.000 1.228 14 N CA -0.604 52.546 53.050 0.166 0.000 0.988 14 N CB 0.377 38.937 38.487 0.120 0.000 1.281 14 N HN 0.491 nan 8.380 nan 0.000 0.374 15 A N 0.853 123.743 122.820 0.117 0.000 2.527 15 A HA 0.373 4.692 4.320 -0.001 0.000 0.313 15 A C -0.886 176.759 177.584 0.103 0.000 1.410 15 A CA 0.012 52.109 52.037 0.100 0.000 1.060 15 A CB -0.833 18.217 19.000 0.083 0.000 1.137 15 A HN 0.547 nan 8.150 nan 0.000 0.542 16 E N 0.263 120.531 120.200 0.114 0.000 2.446 16 E HA 0.475 4.824 4.350 -0.001 0.000 0.276 16 E C 0.154 176.814 176.600 0.101 0.000 0.969 16 E CA -0.259 56.217 56.400 0.128 0.000 0.800 16 E CB 0.489 30.305 29.700 0.192 0.000 1.341 16 E HN 0.549 nan 8.360 nan 0.000 0.460 17 C N -1.399 117.963 119.300 0.102 0.000 3.070 17 C HA 0.417 4.876 4.460 -0.001 0.000 0.280 17 C C 0.679 175.711 174.990 0.071 0.000 1.264 17 C CA 0.528 59.590 59.018 0.072 0.000 1.690 17 C CB -1.172 26.610 27.740 0.070 0.000 2.049 17 C HN 0.820 nan 8.230 nan 0.000 0.636 18 T N 0.025 114.648 114.554 0.115 0.000 5.975 18 T HA -0.173 4.176 4.350 -0.001 0.000 0.273 18 T C 1.190 175.949 174.700 0.099 0.000 2.189 18 T CA 1.314 63.484 62.100 0.116 0.000 3.660 18 T CB -2.053 66.824 68.868 0.015 0.000 1.044 18 T HN 0.909 nan 8.240 nan 0.000 1.166 19 G N -0.384 108.475 108.800 0.098 0.000 2.448 19 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 19 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 19 G C 1.660 176.616 174.900 0.094 0.000 1.127 19 G CA 1.333 46.484 45.100 0.084 0.000 0.766 19 G HN 0.701 nan 8.290 nan 0.000 0.552 20 C N -0.067 119.306 119.300 0.120 0.000 2.475 20 C HA 0.079 4.538 4.460 -0.001 0.000 0.279 20 C C 3.174 178.249 174.990 0.142 0.000 1.322 20 C CA 1.248 60.326 59.018 0.099 0.000 1.734 20 C CB -0.731 27.053 27.740 0.072 0.000 2.005 20 C HN 0.418 nan 8.230 nan 0.000 0.495 21 T N 0.862 115.544 114.554 0.214 0.000 2.652 21 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 21 T C 1.778 176.505 174.700 0.044 0.000 1.039 21 T CA 1.415 63.582 62.100 0.112 0.000 1.153 21 T CB -0.273 68.617 68.868 0.036 0.000 0.863 21 T HN 0.555 nan 8.240 nan 0.000 0.428 22 E N 1.122 121.350 120.200 0.046 0.000 2.058 22 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 22 E C 2.562 179.198 176.600 0.061 0.000 0.997 22 E CA 1.276 57.699 56.400 0.037 0.000 0.801 22 E CB -0.491 29.229 29.700 0.033 0.000 0.746 22 E HN 0.512 nan 8.360 nan 0.000 0.450 23 A N 1.633 124.499 122.820 0.077 0.000 1.908 23 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 23 A C 2.467 180.114 177.584 0.106 0.000 1.181 23 A CA 2.239 54.334 52.037 0.097 0.000 0.627 23 A CB -0.648 18.416 19.000 0.106 0.000 0.818 23 A HN 0.287 nan 8.150 nan 0.000 0.445 24 A N 0.624 123.512 122.820 0.114 0.000 1.940 24 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 24 A C 2.017 179.700 177.584 0.165 0.000 1.176 24 A CA 1.518 53.674 52.037 0.198 0.000 0.631 24 A CB -0.835 18.355 19.000 0.317 0.000 0.814 24 A HN 1.089 nan 8.150 nan 0.000 0.446 25 I N -3.921 116.712 120.570 0.104 0.000 3.444 25 I HA 0.035 4.204 4.170 -0.001 0.000 0.287 25 I C 1.082 177.245 176.117 0.078 0.000 1.302 25 I CA 0.348 61.697 61.300 0.083 0.000 1.368 25 I CB -0.101 37.926 38.000 0.045 0.000 1.048 25 I HN 0.011 nan 8.210 nan 0.000 0.487 26 R N 1.152 121.696 120.500 0.073 0.000 2.334 26 R HA 0.175 4.514 4.340 -0.001 0.000 0.220 26 R C 0.803 177.098 176.300 -0.008 0.000 0.917 26 R CA 0.044 56.176 56.100 0.053 0.000 1.073 26 R CB -0.828 29.515 30.300 0.072 0.000 1.056 26 R HN 0.337 nan 8.270 nan 0.000 0.506 27 T N 1.259 115.804 114.554 -0.015 0.000 2.932 27 T HA 0.199 4.549 4.350 -0.001 0.000 0.312 27 T C 1.334 175.836 174.700 -0.330 0.000 1.071 27 T CA -0.076 61.964 62.100 -0.101 0.000 1.128 27 T CB 0.456 69.307 68.868 -0.028 0.000 0.984 27 T HN 0.397 nan 8.240 nan 0.000 0.549 28 I N 0.856 121.164 120.570 -0.437 0.000 4.338 28 I HA 0.572 4.741 4.170 -0.001 0.000 0.329 28 I C 0.414 176.225 176.117 -0.509 0.000 1.378 28 I CA -0.260 60.501 61.300 -0.898 0.000 1.170 28 I CB 0.417 38.022 38.000 -0.658 0.000 1.206 28 I HN 0.277 nan 8.210 nan 0.000 0.432 29 K N 3.801 124.049 120.400 -0.254 0.000 2.827 29 K HA 0.492 4.811 4.320 -0.001 0.000 0.186 29 K C -2.798 173.762 176.600 -0.066 0.000 1.093 29 K CA -1.165 55.053 56.287 -0.115 0.000 0.993 29 K CB 1.588 34.040 32.500 -0.080 0.000 1.199 29 K HN 0.155 nan 8.250 nan 0.000 0.598 30 P HA 0.328 nan 4.420 nan 0.000 0.286 30 P C -0.333 176.937 177.300 -0.051 0.000 1.292 30 P CA -0.584 62.509 63.100 -0.011 0.000 0.842 30 P CB 0.763 32.498 31.700 0.058 0.000 1.207 31 Y N -0.413 119.903 120.300 0.025 0.000 2.709 31 Y HA -0.091 4.459 4.550 -0.002 0.000 0.348 31 Y C 2.150 178.073 175.900 0.039 0.000 1.267 31 Y CA 0.292 58.410 58.100 0.031 0.000 1.486 31 Y CB -0.084 38.390 38.460 0.024 0.000 1.356 31 Y HN 0.203 nan 8.280 nan 0.000 0.639 32 I N 1.573 122.264 120.570 0.201 0.000 2.361 32 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 32 I C 1.983 178.171 176.117 0.118 0.000 1.133 32 I CA 1.651 63.033 61.300 0.136 0.000 1.413 32 I CB -0.584 37.486 38.000 0.116 0.000 1.073 32 I HN 0.823 nan 8.210 nan 0.000 0.424 33 D N 0.765 121.240 120.400 0.125 0.000 2.097 33 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 33 D C 2.035 178.381 176.300 0.078 0.000 0.984 33 D CA 1.407 55.455 54.000 0.081 0.000 0.826 33 D CB -0.891 39.941 40.800 0.054 0.000 0.973 33 D HN 0.350 nan 8.370 nan 0.000 0.460 34 A N 0.593 123.472 122.820 0.099 0.000 1.972 34 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 34 A C 2.328 179.955 177.584 0.072 0.000 1.169 34 A CA 1.434 53.520 52.037 0.082 0.000 0.635 34 A CB -0.879 18.180 19.000 0.099 0.000 0.810 34 A HN 0.300 nan 8.150 nan 0.000 0.446 35 L N 0.359 121.631 121.223 0.082 0.000 1.994 35 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 35 L C 2.289 179.201 176.870 0.070 0.000 1.071 35 L CA 2.326 57.208 54.840 0.070 0.000 0.745 35 L CB -0.383 41.725 42.059 0.080 0.000 0.892 35 L HN 0.579 nan 8.230 nan 0.000 0.431 36 I N -3.778 116.838 120.570 0.076 0.000 3.059 36 I HA -0.073 4.096 4.170 -0.001 0.000 0.270 36 I C 1.835 177.987 176.117 0.058 0.000 1.238 36 I CA 0.927 62.271 61.300 0.073 0.000 1.478 36 I CB -0.284 37.759 38.000 0.071 0.000 1.097 36 I HN 0.167 nan 8.210 nan 0.000 0.455 37 L N 0.686 121.940 121.223 0.051 0.000 2.249 37 L HA 0.097 4.436 4.340 -0.001 0.000 0.207 37 L C 1.288 178.182 176.870 0.038 0.000 1.090 37 L CA 0.786 55.651 54.840 0.041 0.000 0.802 37 L CB -0.211 41.869 42.059 0.035 0.000 0.947 37 L HN 0.289 nan 8.230 nan 0.000 0.453 38 D N -2.704 117.720 120.400 0.040 0.000 2.480 38 D HA 0.056 4.695 4.640 -0.001 0.000 0.243 38 D C 1.578 177.896 176.300 0.030 0.000 1.120 38 D CA 0.477 54.497 54.000 0.033 0.000 0.835 38 D CB 0.799 41.618 40.800 0.031 0.000 1.204 38 D HN 0.069 nan 8.370 nan 0.000 0.513 39 T N 0.715 115.289 114.554 0.034 0.000 3.114 39 T HA 0.265 4.614 4.350 -0.001 0.000 0.240 39 T C 1.149 175.866 174.700 0.029 0.000 0.983 39 T CA 0.061 62.176 62.100 0.024 0.000 1.151 39 T CB 0.925 69.803 68.868 0.016 0.000 0.974 39 T HN 0.140 nan 8.240 nan 0.000 0.442 40 I N -0.880 119.718 120.570 0.046 0.000 2.910 40 I HA 0.779 4.948 4.170 -0.001 0.000 0.310 40 I C -0.489 175.676 176.117 0.081 0.000 1.043 40 I CA -1.073 60.266 61.300 0.064 0.000 1.053 40 I CB 2.171 40.217 38.000 0.076 0.000 1.242 40 I HN -0.085 nan 8.210 nan 0.000 0.452 41 S N 3.904 119.663 115.700 0.098 0.000 2.423 41 S HA 0.428 4.897 4.470 -0.001 0.000 0.317 41 S C -0.642 174.036 174.600 0.130 0.000 1.065 41 S CA -0.626 57.635 58.200 0.100 0.000 1.111 41 S CB 0.327 63.583 63.200 0.094 0.000 0.968 41 S HN 0.534 nan 8.310 nan 0.000 0.474 42 L N 5.489 126.788 121.223 0.127 0.000 2.282 42 L HA 0.512 4.851 4.340 -0.001 0.000 0.287 42 L C 0.159 177.111 176.870 0.136 0.000 1.075 42 L CA 0.467 55.402 54.840 0.159 0.000 0.839 42 L CB 0.564 42.711 42.059 0.147 0.000 1.219 42 L HN 0.579 nan 8.230 nan 0.000 0.434 43 D N 3.855 124.356 120.400 0.168 0.000 2.379 43 D HA 0.066 4.706 4.640 -0.001 0.000 0.208 43 D C -0.902 175.534 176.300 0.228 0.000 1.065 43 D CA 0.725 54.818 54.000 0.154 0.000 0.848 43 D CB 0.349 41.225 40.800 0.127 0.000 0.949 43 D HN 0.461 nan 8.370 nan 0.000 0.509 44 Y N 0.699 121.054 120.300 0.090 0.000 2.390 44 Y HA 0.331 4.880 4.550 -0.002 0.000 0.324 44 Y C -1.619 174.350 175.900 0.115 0.000 1.151 44 Y CA -0.582 57.571 58.100 0.088 0.000 1.053 44 Y CB 1.497 40.005 38.460 0.079 0.000 1.277 44 Y HN -0.359 nan 8.280 nan 0.000 0.432 45 Q N 5.193 124.738 119.800 -0.426 0.000 3.091 45 Q HA 0.130 4.469 4.340 -0.001 0.000 0.203 45 Q C -0.439 175.351 176.000 -0.349 0.000 0.768 45 Q CA -0.057 55.569 55.803 -0.296 0.000 0.955 45 Q CB 1.323 29.907 28.738 -0.258 0.000 1.533 45 Q HN 1.075 nan 8.270 nan 0.000 0.472 46 E N -0.006 120.016 120.200 -0.296 0.000 2.209 46 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 46 E C 1.032 177.468 176.600 -0.273 0.000 0.993 46 E CA 1.941 58.160 56.400 -0.301 0.000 0.819 46 E CB 0.466 30.066 29.700 -0.167 0.000 0.745 46 E HN 0.563 nan 8.360 nan 0.000 0.477 47 T N 0.981 115.352 114.554 -0.305 0.000 2.746 47 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 47 T C 1.968 176.551 174.700 -0.195 0.000 1.039 47 T CA 1.556 63.488 62.100 -0.280 0.000 1.142 47 T CB -0.132 68.565 68.868 -0.286 0.000 0.866 47 T HN 0.364 nan 8.240 nan 0.000 0.444 48 I N -1.360 119.097 120.570 -0.188 0.000 4.327 48 I HA 0.396 4.565 4.170 -0.001 0.000 0.331 48 I C 0.715 176.762 176.117 -0.117 0.000 1.348 48 I CA -0.646 60.572 61.300 -0.137 0.000 1.152 48 I CB -0.215 37.709 38.000 -0.126 0.000 1.151 48 I HN 0.109 nan 8.210 nan 0.000 0.410 49 M N 1.099 120.611 119.600 -0.146 0.000 2.245 49 M HA 0.497 4.976 4.480 -0.001 0.000 0.330 49 M C 1.125 177.375 176.300 -0.083 0.000 1.098 49 M CA 0.719 55.950 55.300 -0.117 0.000 1.172 49 M CB 1.134 33.635 32.600 -0.165 0.000 1.467 49 M HN 0.078 nan 8.290 nan 0.000 0.454 50 A N 2.980 125.769 122.820 -0.051 0.000 1.874 50 A HA 0.361 4.680 4.320 -0.001 0.000 0.214 50 A C 1.338 178.907 177.584 -0.025 0.000 1.189 50 A CA 0.960 52.977 52.037 -0.033 0.000 0.615 50 A CB -0.843 18.146 19.000 -0.018 0.000 0.830 50 A HN 1.032 nan 8.150 nan 0.000 0.443 51 A N -0.508 122.304 122.820 -0.013 0.000 2.445 51 A HA 0.568 4.887 4.320 -0.001 0.000 0.242 51 A C 0.363 177.945 177.584 -0.003 0.000 1.075 51 A CA 0.395 52.435 52.037 0.005 0.000 0.777 51 A CB -0.120 18.899 19.000 0.032 0.000 1.013 51 A HN 1.496 nan 8.150 nan 0.000 0.493 52 A N 0.644 123.469 122.820 0.008 0.000 2.485 52 A HA 0.906 5.225 4.320 -0.001 0.000 0.292 52 A C 0.824 178.425 177.584 0.028 0.000 1.147 52 A CA 0.245 52.287 52.037 0.009 0.000 0.750 52 A CB 0.527 19.522 19.000 -0.007 0.000 1.331 52 A HN 2.864 nan 8.150 nan 0.000 0.419 53 G N 0.221 109.040 108.800 0.032 0.000 2.574 53 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.282 53 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.282 53 G C 0.644 175.573 174.900 0.049 0.000 1.257 53 G CA 0.733 45.852 45.100 0.032 0.000 0.956 53 G HN 0.959 nan 8.290 nan 0.000 0.560 54 E N 0.279 120.500 120.200 0.035 0.000 2.171 54 E HA -0.126 4.223 4.350 -0.001 0.000 0.197 54 E C 2.929 179.562 176.600 0.056 0.000 0.997 54 E CA 1.537 57.962 56.400 0.040 0.000 0.810 54 E CB -0.289 29.426 29.700 0.026 0.000 0.738 54 E HN 0.777 nan 8.360 nan 0.000 0.467 55 A N 1.773 124.624 122.820 0.052 0.000 1.877 55 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 55 A C 2.461 180.098 177.584 0.089 0.000 1.186 55 A CA 1.703 53.775 52.037 0.058 0.000 0.620 55 A CB -0.629 18.396 19.000 0.042 0.000 0.822 55 A HN 0.299 nan 8.150 nan 0.000 0.443 56 A N -0.431 122.451 122.820 0.103 0.000 1.877 56 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 56 A C 2.012 179.756 177.584 0.266 0.000 1.186 56 A CA 1.878 54.023 52.037 0.181 0.000 0.620 56 A CB -0.665 18.427 19.000 0.154 0.000 0.822 56 A HN 0.651 nan 8.150 nan 0.000 0.443 57 E N -0.308 120.001 120.200 0.180 0.000 2.097 57 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 57 E C 2.071 178.730 176.600 0.098 0.000 1.000 57 E CA 1.225 57.699 56.400 0.124 0.000 0.804 57 E CB -0.243 29.511 29.700 0.091 0.000 0.740 57 E HN 0.577 nan 8.360 nan 0.000 0.454 58 A N 0.724 123.607 122.820 0.106 0.000 1.968 58 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 58 A C 2.325 179.979 177.584 0.117 0.000 1.169 58 A CA 1.412 53.518 52.037 0.116 0.000 0.638 58 A CB -0.545 18.512 19.000 0.095 0.000 0.812 58 A HN 0.395 nan 8.150 nan 0.000 0.446 59 A N -0.212 122.686 122.820 0.130 0.000 1.902 59 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 59 A C 2.110 179.757 177.584 0.106 0.000 1.181 59 A CA 1.751 53.871 52.037 0.139 0.000 0.623 59 A CB -0.623 18.499 19.000 0.204 0.000 0.818 59 A HN 0.661 nan 8.150 nan 0.000 0.443 60 L N -0.416 120.835 121.223 0.048 0.000 1.970 60 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 60 L C 2.427 179.219 176.870 -0.130 0.000 1.071 60 L CA 2.846 57.547 54.840 -0.233 0.000 0.751 60 L CB -1.021 40.676 42.059 -0.603 0.000 0.889 60 L HN 0.657 nan 8.230 nan 0.000 0.432 61 H N -0.788 118.204 119.070 -0.131 0.000 2.387 61 H HA -0.237 4.318 4.556 -0.001 0.000 0.299 61 H C 2.114 177.397 175.328 -0.075 0.000 1.099 61 H CA 1.913 57.901 56.048 -0.099 0.000 1.315 61 H CB 0.161 29.890 29.762 -0.054 0.000 1.380 61 H HN 0.634 nan 8.280 nan 0.000 0.513 62 Q N 0.168 119.889 119.800 -0.132 0.000 2.224 62 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 62 Q C 2.174 178.088 176.000 -0.143 0.000 0.970 62 Q CA 1.134 56.842 55.803 -0.159 0.000 0.865 62 Q CB 0.020 28.735 28.738 -0.038 0.000 0.922 62 Q HN 0.537 nan 8.270 nan 0.000 0.445 63 A N 0.516 123.256 122.820 -0.134 0.000 1.878 63 A HA 0.004 4.323 4.320 -0.001 0.000 0.213 63 A C 1.969 179.388 177.584 -0.276 0.000 1.192 63 A CA 0.495 52.445 52.037 -0.145 0.000 0.619 63 A CB -0.485 18.448 19.000 -0.112 0.000 0.837 63 A HN 0.409 nan 8.150 nan 0.000 0.446 64 L N -0.290 120.699 121.223 -0.389 0.000 2.191 64 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 64 L C 1.580 178.363 176.870 -0.145 0.000 1.103 64 L CA 0.968 55.543 54.840 -0.442 0.000 0.769 64 L CB -0.398 41.487 42.059 -0.290 0.000 0.908 64 L HN 0.317 nan 8.230 nan 0.000 0.438 65 E N 0.427 120.505 120.200 -0.202 0.000 2.444 65 E HA 0.142 4.491 4.350 -0.001 0.000 0.191 65 E C 0.835 177.382 176.600 -0.087 0.000 1.041 65 E CA -0.041 56.260 56.400 -0.166 0.000 0.883 65 E CB 0.292 29.772 29.700 -0.367 0.000 1.024 65 E HN 0.267 nan 8.360 nan 0.000 0.470 66 G N 1.006 109.781 108.800 -0.042 0.000 2.442 66 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.249 66 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.249 66 G C 0.960 175.876 174.900 0.027 0.000 1.263 66 G CA -0.380 44.719 45.100 -0.002 0.000 0.846 66 G HN -0.024 nan 8.290 nan 0.000 0.555 67 K N 0.520 120.929 120.400 0.014 0.000 2.113 67 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 67 K C 1.029 177.641 176.600 0.019 0.000 1.047 67 K CA 1.540 57.835 56.287 0.014 0.000 0.928 67 K CB 0.113 32.618 32.500 0.010 0.000 0.716 67 K HN 0.564 nan 8.250 nan 0.000 0.446 68 D N -0.109 120.310 120.400 0.032 0.000 2.328 68 D HA 0.078 4.718 4.640 -0.001 0.000 0.221 68 D C 0.830 177.142 176.300 0.020 0.000 1.072 68 D CA 0.497 54.514 54.000 0.028 0.000 0.850 68 D CB 0.456 41.282 40.800 0.042 0.000 0.922 68 D HN 0.342 nan 8.370 nan 0.000 0.516 69 G N 1.522 110.346 108.800 0.041 0.000 2.796 69 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 69 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 69 G C -0.709 174.254 174.900 0.105 0.000 1.381 69 G CA -0.213 44.895 45.100 0.013 0.000 0.867 69 G HN 0.348 nan 8.290 nan 0.000 0.552 70 Y N -3.596 116.628 120.300 -0.127 0.000 2.609 70 Y HA 0.741 5.290 4.550 -0.001 0.000 0.336 70 Y C -0.926 174.865 175.900 -0.183 0.000 1.129 70 Y CA -2.084 55.980 58.100 -0.060 0.000 1.040 70 Y CB 0.680 39.148 38.460 0.013 0.000 1.310 70 Y HN 0.757 nan 8.280 nan 0.000 0.460 71 Y N 1.962 122.336 120.300 0.123 0.000 2.361 71 Y HA 0.591 5.140 4.550 -0.002 0.000 0.332 71 Y C -0.606 175.414 175.900 0.199 0.000 1.101 71 Y CA -0.942 57.190 58.100 0.052 0.000 1.137 71 Y CB 1.888 40.366 38.460 0.029 0.000 1.207 71 Y HN 0.661 nan 8.280 nan 0.000 0.463 72 L N 3.533 124.916 121.223 0.267 0.000 2.296 72 L HA 0.662 5.001 4.340 -0.001 0.000 0.286 72 L C -1.224 175.711 176.870 0.107 0.000 1.023 72 L CA -0.610 54.372 54.840 0.237 0.000 0.812 72 L CB 1.080 43.262 42.059 0.204 0.000 1.223 72 L HN 0.427 nan 8.230 nan 0.000 0.421 73 V N 5.945 125.877 119.914 0.031 0.000 2.435 73 V HA 0.576 4.695 4.120 -0.001 0.000 0.290 73 V C -0.390 175.523 176.094 -0.301 0.000 1.030 73 V CA -0.579 61.595 62.300 -0.209 0.000 0.881 73 V CB 1.875 33.403 31.823 -0.490 0.000 0.983 73 V HN 0.553 nan 8.190 nan 0.000 0.445 74 V N 4.335 124.087 119.914 -0.268 0.000 2.555 74 V HA 0.559 4.679 4.120 -0.001 0.000 0.302 74 V C -0.316 175.649 176.094 -0.215 0.000 1.038 74 V CA -0.651 61.541 62.300 -0.181 0.000 0.887 74 V CB 1.861 33.644 31.823 -0.066 0.000 0.991 74 V HN 0.953 nan 8.190 nan 0.000 0.434 75 E N 2.653 122.786 120.200 -0.112 0.000 2.246 75 E HA 0.638 4.987 4.350 -0.001 0.000 0.266 75 E C -0.231 176.417 176.600 0.080 0.000 0.880 75 E CA 0.097 56.487 56.400 -0.016 0.000 0.762 75 E CB 1.843 31.611 29.700 0.113 0.000 1.180 75 E HN 1.230 nan 8.360 nan 0.000 0.416 76 G N 1.945 110.792 108.800 0.078 0.000 2.650 76 G HA2 0.122 4.081 3.960 -0.001 0.000 0.686 76 G HA3 0.122 4.081 3.960 -0.001 0.000 0.686 76 G C -0.035 174.909 174.900 0.073 0.000 1.205 76 G CA -0.605 44.554 45.100 0.099 0.000 0.781 76 G HN 0.736 nan 8.290 nan 0.000 0.648 77 G N -0.959 107.887 108.800 0.076 0.000 2.528 77 G HA2 0.658 4.617 3.960 -0.001 0.000 0.289 77 G HA3 0.658 4.617 3.960 -0.001 0.000 0.289 77 G C 0.058 174.994 174.900 0.060 0.000 1.192 77 G CA -0.908 44.230 45.100 0.063 0.000 0.921 77 G HN 0.975 nan 8.290 nan 0.000 0.512 78 L N 2.204 123.455 121.223 0.046 0.000 2.262 78 L HA 0.315 4.654 4.340 -0.001 0.000 0.288 78 L C -1.979 174.906 176.870 0.025 0.000 1.035 78 L CA -1.858 53.007 54.840 0.042 0.000 0.820 78 L CB 2.235 44.314 42.059 0.033 0.000 1.204 78 L HN 0.328 nan 8.230 nan 0.000 0.424 79 P HA 0.116 nan 4.420 nan 0.000 0.282 79 P C 0.375 177.647 177.300 -0.046 0.000 1.274 79 P CA -0.303 62.795 63.100 -0.003 0.000 0.770 79 P CB 1.175 32.912 31.700 0.062 0.000 0.867 80 T N 0.473 114.966 114.554 -0.101 0.000 3.023 80 T HA 0.169 4.518 4.350 -0.001 0.000 0.253 80 T C 0.942 175.535 174.700 -0.179 0.000 1.038 80 T CA -0.218 61.821 62.100 -0.102 0.000 0.962 80 T CB -0.254 68.572 68.868 -0.070 0.000 1.018 80 T HN 0.252 nan 8.240 nan 0.000 0.521 81 I N 2.439 122.809 120.570 -0.333 0.000 2.892 81 I HA 0.073 4.242 4.170 -0.001 0.000 0.287 81 I C -0.324 175.562 176.117 -0.385 0.000 1.205 81 I CA 0.642 61.666 61.300 -0.461 0.000 1.409 81 I CB 0.207 37.688 38.000 -0.865 0.000 1.367 81 I HN 0.213 nan 8.210 nan 0.000 0.597 82 D N 5.545 125.810 120.400 -0.226 0.000 2.689 82 D HA -0.183 4.456 4.640 -0.001 0.000 0.237 82 D C 0.786 177.076 176.300 -0.017 0.000 1.148 82 D CA 1.388 55.350 54.000 -0.063 0.000 0.656 82 D CB -1.388 39.449 40.800 0.061 0.000 1.050 82 D HN 1.117 nan 8.370 nan 0.000 0.426 83 G N -0.984 107.796 108.800 -0.035 0.000 2.233 83 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.270 83 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.270 83 G C 1.198 176.104 174.900 0.010 0.000 1.011 83 G CA 1.082 46.179 45.100 -0.005 0.000 0.762 83 G HN 1.670 nan 8.290 nan 0.000 0.511 84 G N -1.637 107.155 108.800 -0.012 0.000 2.141 84 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.242 84 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.242 84 G C 0.797 175.752 174.900 0.092 0.000 0.982 84 G CA 1.162 46.275 45.100 0.021 0.000 0.662 84 G HN 0.886 nan 8.290 nan 0.000 0.527 85 Q N -1.455 118.429 119.800 0.139 0.000 2.435 85 Q HA 0.051 4.391 4.340 -0.001 0.000 0.207 85 Q C 1.738 177.942 176.000 0.341 0.000 0.956 85 Q CA 0.775 56.706 55.803 0.213 0.000 0.917 85 Q CB -0.030 28.829 28.738 0.202 0.000 0.997 85 Q HN 0.730 nan 8.270 nan 0.000 0.497 86 W N 0.202 121.511 121.300 0.016 0.000 3.077 86 W HA 0.205 4.865 4.660 -0.001 0.000 0.245 86 W C 0.693 177.222 176.519 0.017 0.000 1.316 86 W CA 0.151 57.503 57.345 0.012 0.000 1.537 86 W CB 0.134 29.599 29.460 0.008 0.000 1.131 86 W HN -0.104 nan 8.180 nan 0.000 0.695 87 G N 0.621 109.561 108.800 0.233 0.000 2.883 87 G HA2 0.588 4.547 3.960 -0.001 0.000 0.285 87 G HA3 0.588 4.547 3.960 -0.001 0.000 0.285 87 G C -0.864 174.109 174.900 0.123 0.000 1.526 87 G CA -0.605 44.587 45.100 0.152 0.000 1.062 87 G HN -0.216 nan 8.290 nan 0.000 0.550 88 M N 1.654 121.313 119.600 0.098 0.000 2.572 88 M HA 0.594 5.074 4.480 -0.001 0.000 0.299 88 M C -1.095 175.247 176.300 0.071 0.000 1.205 88 M CA -1.078 54.272 55.300 0.084 0.000 0.876 88 M CB 2.876 35.513 32.600 0.061 0.000 1.728 88 M HN 0.139 nan 8.290 nan 0.000 0.458 89 V N 1.376 121.336 119.914 0.076 0.000 2.569 89 V HA 0.563 4.682 4.120 -0.001 0.000 0.301 89 V C 0.371 176.477 176.094 0.020 0.000 1.044 89 V CA -0.243 62.101 62.300 0.073 0.000 0.874 89 V CB 1.582 33.487 31.823 0.136 0.000 1.002 89 V HN 1.125 nan 8.190 nan 0.000 0.424 90 A N 3.591 126.394 122.820 -0.029 0.000 2.826 90 A HA 0.042 4.361 4.320 -0.001 0.000 0.274 90 A C 1.719 179.070 177.584 -0.388 0.000 1.443 90 A CA 1.503 53.465 52.037 -0.126 0.000 0.833 90 A CB -1.565 17.413 19.000 -0.038 0.000 1.023 90 A HN 2.788 nan 8.150 nan 0.000 0.600 91 G N -2.611 106.025 108.800 -0.273 0.000 2.143 91 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.249 91 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.249 91 G C -0.185 174.541 174.900 -0.290 0.000 0.981 91 G CA 0.687 45.616 45.100 -0.285 0.000 0.665 91 G HN 1.738 nan 8.290 nan 0.000 0.528 92 H N -0.085 119.004 119.070 0.032 0.000 2.538 92 H HA 0.446 5.002 4.556 -0.001 0.000 0.353 92 H C -2.554 172.800 175.328 0.044 0.000 1.109 92 H CA -2.381 53.685 56.048 0.031 0.000 1.192 92 H CB 1.694 31.470 29.762 0.022 0.000 1.555 92 H HN 0.014 nan 8.280 nan 0.000 0.518 93 P HA 0.013 nan 4.420 nan 0.000 0.262 93 P C 0.981 178.351 177.300 0.117 0.000 1.182 93 P CA 0.263 63.436 63.100 0.122 0.000 0.761 93 P CB 0.683 32.438 31.700 0.093 0.000 0.795 94 M N 3.114 122.779 119.600 0.108 0.000 2.149 94 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 94 M C 1.924 178.270 176.300 0.076 0.000 1.064 94 M CA 1.867 57.228 55.300 0.102 0.000 1.102 94 M CB -0.672 31.991 32.600 0.105 0.000 1.369 94 M HN 0.355 nan 8.290 nan 0.000 0.408 95 I N 0.475 121.081 120.570 0.060 0.000 2.286 95 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 95 I C 2.327 178.464 176.117 0.033 0.000 1.115 95 I CA 1.709 63.034 61.300 0.040 0.000 1.392 95 I CB -0.219 37.797 38.000 0.027 0.000 1.065 95 I HN 0.337 nan 8.210 nan 0.000 0.418 96 E N -0.429 119.792 120.200 0.036 0.000 2.051 96 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 96 E C 1.999 178.600 176.600 0.001 0.000 0.991 96 E CA 1.891 58.300 56.400 0.014 0.000 0.799 96 E CB -0.115 29.594 29.700 0.016 0.000 0.748 96 E HN 0.503 nan 8.360 nan 0.000 0.449 97 T N -0.108 114.458 114.554 0.021 0.000 2.812 97 T HA -0.081 4.269 4.350 -0.001 0.000 0.264 97 T C 1.833 176.545 174.700 0.020 0.000 1.042 97 T CA 1.533 63.638 62.100 0.009 0.000 1.140 97 T CB -0.309 68.588 68.868 0.048 0.000 0.870 97 T HN 0.220 nan 8.240 nan 0.000 0.445 98 T N 1.773 116.351 114.554 0.040 0.000 2.708 98 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 98 T C 1.960 176.682 174.700 0.036 0.000 1.037 98 T CA 1.283 63.410 62.100 0.045 0.000 1.146 98 T CB -0.182 68.715 68.868 0.049 0.000 0.865 98 T HN 0.381 nan 8.240 nan 0.000 0.435 99 K N 1.065 121.480 120.400 0.025 0.000 2.044 99 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 99 K C 2.348 178.960 176.600 0.020 0.000 1.049 99 K CA 1.586 57.884 56.287 0.018 0.000 0.927 99 K CB -0.089 32.417 32.500 0.010 0.000 0.713 99 K HN 0.156 nan 8.250 nan 0.000 0.443 100 K N -0.247 120.161 120.400 0.013 0.000 2.002 100 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 100 K C 2.061 178.692 176.600 0.051 0.000 1.048 100 K CA 1.455 57.751 56.287 0.014 0.000 0.930 100 K CB -0.233 32.257 32.500 -0.016 0.000 0.714 100 K HN 0.286 nan 8.250 nan 0.000 0.438 101 A N 0.818 123.672 122.820 0.056 0.000 1.902 101 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 101 A C 2.269 179.969 177.584 0.193 0.000 1.181 101 A CA 1.998 54.108 52.037 0.123 0.000 0.623 101 A CB -0.782 18.259 19.000 0.069 0.000 0.818 101 A HN 0.440 nan 8.150 nan 0.000 0.443 102 A N -0.187 122.694 122.820 0.101 0.000 1.930 102 A HA 0.203 4.522 4.320 -0.001 0.000 0.217 102 A C 2.473 180.072 177.584 0.024 0.000 1.175 102 A CA 1.860 53.934 52.037 0.061 0.000 0.627 102 A CB -0.991 18.028 19.000 0.032 0.000 0.815 102 A HN 1.114 nan 8.150 nan 0.000 0.443 103 A N -0.618 122.221 122.820 0.031 0.000 2.032 103 A HA -0.160 4.160 4.320 -0.001 0.000 0.221 103 A C 1.943 179.515 177.584 -0.020 0.000 1.165 103 A CA 1.836 53.877 52.037 0.005 0.000 0.645 103 A CB -0.263 18.745 19.000 0.013 0.000 0.807 103 A HN 0.486 nan 8.150 nan 0.000 0.453 104 K N -1.051 119.345 120.400 -0.005 0.000 2.413 104 K HA 0.390 4.710 4.320 -0.001 0.000 0.204 104 K C 0.262 176.642 176.600 -0.366 0.000 1.041 104 K CA 0.255 56.495 56.287 -0.080 0.000 1.082 104 K CB 0.620 33.151 32.500 0.051 0.000 0.871 104 K HN 0.406 nan 8.250 nan 0.000 0.535 105 A N 1.382 123.958 122.820 -0.405 0.000 2.407 105 A HA 0.099 4.418 4.320 -0.001 0.000 0.248 105 A C 0.788 178.039 177.584 -0.555 0.000 1.082 105 A CA -0.028 51.564 52.037 -0.742 0.000 0.785 105 A CB 0.455 19.267 19.000 -0.313 0.000 1.020 105 A HN 0.174 nan 8.150 nan 0.000 0.489 106 K N 0.661 120.627 120.400 -0.723 0.000 2.211 106 K HA 0.123 4.442 4.320 -0.001 0.000 0.203 106 K C 0.849 177.230 176.600 -0.365 0.000 1.050 106 K CA 1.131 57.039 56.287 -0.631 0.000 0.945 106 K CB 0.060 31.879 32.500 -1.134 0.000 0.732 106 K HN 0.871 nan 8.250 nan 0.000 0.451 107 G N 0.119 108.770 108.800 -0.247 0.000 2.579 107 G HA2 0.495 4.454 3.960 -0.001 0.000 0.292 107 G HA3 0.495 4.454 3.960 -0.001 0.000 0.292 107 G C -1.792 173.136 174.900 0.047 0.000 1.484 107 G CA -0.899 44.208 45.100 0.010 0.000 0.813 107 G HN -0.013 nan 8.290 nan 0.000 0.515 108 I N 1.017 121.611 120.570 0.039 0.000 2.389 108 I HA 0.436 4.605 4.170 -0.001 0.000 0.288 108 I C -0.270 175.860 176.117 0.022 0.000 0.999 108 I CA -0.584 60.735 61.300 0.032 0.000 1.129 108 I CB 1.925 39.929 38.000 0.007 0.000 1.288 108 I HN 0.234 nan 8.210 nan 0.000 0.444 109 I N 5.352 125.932 120.570 0.017 0.000 2.354 109 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 109 I C -0.578 175.515 176.117 -0.040 0.000 0.989 109 I CA -0.476 60.824 61.300 -0.001 0.000 1.188 109 I CB 1.458 39.466 38.000 0.012 0.000 1.342 109 I HN 0.548 nan 8.210 nan 0.000 0.457 110 C N 7.385 126.650 119.300 -0.059 0.000 2.200 110 C HA 0.367 4.826 4.460 -0.001 0.000 0.328 110 C C 0.600 175.531 174.990 -0.098 0.000 1.148 110 C CA -0.683 58.273 59.018 -0.104 0.000 1.624 110 C CB -0.745 26.915 27.740 -0.135 0.000 2.167 110 C HN 0.594 nan 8.230 nan 0.000 0.484 111 I N 4.384 124.861 120.570 -0.155 0.000 2.452 111 I HA 0.529 4.698 4.170 -0.001 0.000 0.287 111 I C 0.638 176.683 176.117 -0.120 0.000 1.079 111 I CA 1.565 62.751 61.300 -0.189 0.000 1.387 111 I CB 0.143 37.764 38.000 -0.632 0.000 1.404 111 I HN 0.920 nan 8.210 nan 0.000 0.522 112 G N 4.011 112.786 108.800 -0.040 0.000 2.712 112 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 112 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 112 G C 0.136 175.055 174.900 0.032 0.000 1.181 112 G CA -0.236 44.882 45.100 0.030 0.000 0.762 112 G HN 0.648 nan 8.290 nan 0.000 0.641 113 T N 0.491 115.134 114.554 0.149 0.000 2.720 113 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 113 T C 2.679 177.509 174.700 0.217 0.000 1.037 113 T CA 2.450 64.699 62.100 0.248 0.000 1.144 113 T CB -0.377 68.769 68.868 0.464 0.000 0.864 113 T HN 0.764 nan 8.240 nan 0.000 0.444 114 C N 1.836 121.267 119.300 0.217 0.000 2.388 114 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 114 C C 3.280 178.318 174.990 0.079 0.000 1.210 114 C CA 1.460 60.578 59.018 0.167 0.000 1.743 114 C CB -1.387 26.442 27.740 0.148 0.000 2.047 114 C HN 0.769 nan 8.230 nan 0.000 0.458 115 S N 1.575 117.287 115.700 0.020 0.000 2.387 115 S HA -0.024 4.445 4.470 -0.001 0.000 0.226 115 S C 1.986 176.521 174.600 -0.109 0.000 1.026 115 S CA 1.319 59.501 58.200 -0.031 0.000 0.972 115 S CB -0.628 62.540 63.200 -0.053 0.000 0.814 115 S HN 0.630 nan 8.310 nan 0.000 0.477 116 A N 0.798 123.476 122.820 -0.237 0.000 1.865 116 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 116 A C 1.674 178.956 177.584 -0.504 0.000 1.191 116 A CA 1.587 53.268 52.037 -0.593 0.000 0.623 116 A CB -0.705 17.610 19.000 -1.143 0.000 0.826 116 A HN 0.701 nan 8.150 nan 0.000 0.444 117 Y N -3.316 117.030 120.300 0.077 0.000 2.666 117 Y HA 0.434 4.983 4.550 -0.002 0.000 0.260 117 Y C 1.608 177.566 175.900 0.096 0.000 1.089 117 Y CA -0.165 57.985 58.100 0.083 0.000 1.246 117 Y CB 0.563 39.089 38.460 0.110 0.000 1.353 117 Y HN 0.502 nan 8.280 nan 0.000 0.558 118 G N -0.580 108.345 108.800 0.208 0.000 2.561 118 G HA2 0.109 4.068 3.960 -0.001 0.000 0.203 118 G HA3 0.109 4.068 3.960 -0.001 0.000 0.203 118 G C 0.947 175.947 174.900 0.167 0.000 1.101 118 G CA 0.145 45.339 45.100 0.157 0.000 0.711 118 G HN 1.090 nan 8.290 nan 0.000 0.511 119 G N -1.191 107.771 108.800 0.269 0.000 2.553 119 G HA2 0.019 3.978 3.960 -0.001 0.000 0.242 119 G HA3 0.019 3.978 3.960 -0.001 0.000 0.242 119 G C 1.226 176.169 174.900 0.073 0.000 1.277 119 G CA 1.825 47.127 45.100 0.336 0.000 0.910 119 G HN 1.738 nan 8.290 nan 0.000 0.576 120 V N 1.830 121.630 119.914 -0.191 0.000 2.453 120 V HA -0.084 4.035 4.120 -0.001 0.000 0.247 120 V C 2.971 178.786 176.094 -0.464 0.000 1.048 120 V CA 3.018 64.779 62.300 -0.898 0.000 1.049 120 V CB -0.423 30.858 31.823 -0.902 0.000 0.672 120 V HN 0.864 nan 8.190 nan 0.000 0.457 121 Q N 0.264 119.942 119.800 -0.202 0.000 2.291 121 Q HA -0.259 4.080 4.340 -0.001 0.000 0.205 121 Q C 2.042 177.997 176.000 -0.075 0.000 0.970 121 Q CA 1.883 57.620 55.803 -0.110 0.000 0.876 121 Q CB -0.548 28.174 28.738 -0.028 0.000 0.935 121 Q HN 0.655 nan 8.270 nan 0.000 0.455 122 K N 0.914 121.281 120.400 -0.056 0.000 2.296 122 K HA 0.140 4.460 4.320 -0.001 0.000 0.200 122 K C 0.507 177.094 176.600 -0.023 0.000 1.048 122 K CA 0.515 56.794 56.287 -0.013 0.000 0.966 122 K CB 0.065 32.591 32.500 0.043 0.000 0.754 122 K HN 0.234 nan 8.250 nan 0.000 0.466 123 A N 2.263 125.042 122.820 -0.069 0.000 2.555 123 A HA 0.000 4.319 4.320 -0.001 0.000 0.233 123 A C -0.536 177.024 177.584 -0.040 0.000 1.060 123 A CA 0.145 52.154 52.037 -0.046 0.000 0.759 123 A CB 0.086 19.017 19.000 -0.115 0.000 0.995 123 A HN 0.310 nan 8.150 nan 0.000 0.506 124 K N 1.980 122.371 120.400 -0.016 0.000 2.489 124 K HA 0.161 4.480 4.320 -0.001 0.000 0.278 124 K C -1.753 174.836 176.600 -0.018 0.000 1.000 124 K CA -0.556 55.723 56.287 -0.014 0.000 1.012 124 K CB 0.264 32.760 32.500 -0.007 0.000 0.903 124 K HN 0.543 nan 8.250 nan 0.000 0.485 125 P HA 0.038 nan 4.420 nan 0.000 0.259 125 P C -0.809 176.483 177.300 -0.012 0.000 1.530 125 P CA -0.196 62.900 63.100 -0.008 0.000 1.022 125 P CB 0.054 31.754 31.700 -0.000 0.000 1.514 126 N N 1.693 120.381 118.700 -0.019 0.000 2.671 126 N HA -0.121 4.618 4.740 -0.001 0.000 0.261 126 N C -1.337 174.156 175.510 -0.028 0.000 1.053 126 N CA 0.447 53.482 53.050 -0.025 0.000 0.732 126 N CB -0.650 37.819 38.487 -0.029 0.000 0.887 126 N HN 0.183 nan 8.380 nan 0.000 0.546 127 P HA -0.113 nan 4.420 nan 0.000 0.219 127 P C 1.006 178.254 177.300 -0.088 0.000 1.146 127 P CA 1.602 64.733 63.100 0.051 0.000 0.808 127 P CB -0.136 31.675 31.700 0.186 0.000 0.779 128 S N -2.107 113.542 115.700 -0.085 0.000 2.577 128 S HA 0.083 4.552 4.470 -0.001 0.000 0.219 128 S C 0.689 175.117 174.600 -0.287 0.000 0.962 128 S CA -0.379 57.644 58.200 -0.296 0.000 0.921 128 S CB -0.806 62.425 63.200 0.051 0.000 0.789 128 S HN 0.112 nan 8.310 nan 0.000 0.497 129 Q N 0.522 120.207 119.800 -0.191 0.000 2.452 129 Q HA -0.173 4.166 4.340 -0.001 0.000 0.318 129 Q C 0.152 176.097 176.000 -0.092 0.000 1.386 129 Q CA 0.413 56.133 55.803 -0.139 0.000 0.872 129 Q CB -2.252 26.378 28.738 -0.179 0.000 1.151 129 Q HN 0.826 nan 8.270 nan 0.000 0.417 130 A N 1.153 123.942 122.820 -0.052 0.000 2.351 130 A HA 0.594 4.913 4.320 -0.001 0.000 0.257 130 A C 0.199 177.785 177.584 0.003 0.000 1.087 130 A CA 0.105 52.133 52.037 -0.016 0.000 0.798 130 A CB 0.733 19.737 19.000 0.006 0.000 1.033 130 A HN 0.301 nan 8.150 nan 0.000 0.488 131 K N 0.578 120.988 120.400 0.017 0.000 2.477 131 K HA 0.543 4.862 4.320 -0.001 0.000 0.255 131 K C 0.303 176.931 176.600 0.047 0.000 0.952 131 K CA -0.529 55.777 56.287 0.032 0.000 0.826 131 K CB 2.069 34.580 32.500 0.019 0.000 1.331 131 K HN 0.860 nan 8.250 nan 0.000 0.437 132 G N 0.136 108.976 108.800 0.067 0.000 2.664 132 G HA2 0.103 4.062 3.960 -0.001 0.000 0.242 132 G HA3 0.103 4.062 3.960 -0.001 0.000 0.242 132 G C 0.958 175.875 174.900 0.029 0.000 1.225 132 G CA -0.555 44.578 45.100 0.056 0.000 0.849 132 G HN 0.299 nan 8.290 nan 0.000 0.581 133 V N 1.178 121.095 119.914 0.005 0.000 2.307 133 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 133 V C 3.227 179.324 176.094 0.004 0.000 1.045 133 V CA 2.520 64.821 62.300 0.002 0.000 1.024 133 V CB -0.741 31.075 31.823 -0.013 0.000 0.651 133 V HN 0.924 nan 8.190 nan 0.000 0.449 134 S N 0.302 116.002 115.700 0.001 0.000 2.365 134 S HA -0.362 4.107 4.470 -0.001 0.000 0.225 134 S C 1.954 176.565 174.600 0.018 0.000 1.039 134 S CA 2.127 60.332 58.200 0.009 0.000 1.033 134 S CB -0.642 62.567 63.200 0.014 0.000 0.887 134 S HN 0.735 nan 8.310 nan 0.000 0.447 135 E N 1.817 122.035 120.200 0.029 0.000 2.051 135 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 135 E C 2.256 178.865 176.600 0.016 0.000 0.991 135 E CA 1.038 57.453 56.400 0.026 0.000 0.799 135 E CB -0.531 29.190 29.700 0.035 0.000 0.748 135 E HN 0.650 nan 8.360 nan 0.000 0.449 136 A N 0.963 123.792 122.820 0.015 0.000 1.902 136 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 136 A C 2.153 179.741 177.584 0.008 0.000 1.181 136 A CA 1.298 53.341 52.037 0.010 0.000 0.623 136 A CB -0.446 18.561 19.000 0.012 0.000 0.818 136 A HN 0.328 nan 8.150 nan 0.000 0.443 137 L N -2.200 119.029 121.223 0.009 0.000 2.354 137 L HA 0.211 4.550 4.340 -0.001 0.000 0.212 137 L C 1.668 178.540 176.870 0.004 0.000 1.091 137 L CA 0.712 55.556 54.840 0.007 0.000 0.828 137 L CB -0.532 41.531 42.059 0.007 0.000 0.973 137 L HN 0.611 nan 8.230 nan 0.000 0.461 138 G N 1.214 110.017 108.800 0.005 0.000 2.149 138 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.235 138 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.235 138 G C -0.286 174.615 174.900 0.002 0.000 1.018 138 G CA 0.356 45.459 45.100 0.004 0.000 0.728 138 G HN 0.184 nan 8.290 nan 0.000 0.508 139 V N -0.611 119.304 119.914 0.001 0.000 3.078 139 V HA 0.717 4.836 4.120 -0.001 0.000 0.311 139 V C 0.250 176.343 176.094 -0.003 0.000 1.138 139 V CA -1.119 61.180 62.300 -0.003 0.000 1.007 139 V CB 1.939 33.759 31.823 -0.006 0.000 1.045 139 V HN 0.313 nan 8.190 nan 0.000 0.432 140 K N 2.560 122.957 120.400 -0.005 0.000 2.379 140 K HA 0.389 4.709 4.320 -0.001 0.000 0.284 140 K C -0.238 176.356 176.600 -0.010 0.000 1.044 140 K CA 0.000 56.284 56.287 -0.005 0.000 0.974 140 K CB 0.727 33.224 32.500 -0.005 0.000 0.962 140 K HN 0.943 nan 8.250 nan 0.000 0.474 141 T N 1.011 115.555 114.554 -0.017 0.000 2.940 141 T HA 0.483 4.832 4.350 -0.001 0.000 0.288 141 T C 0.308 174.988 174.700 -0.033 0.000 1.033 141 T CA -0.913 61.170 62.100 -0.028 0.000 1.033 141 T CB 1.031 69.869 68.868 -0.050 0.000 1.079 141 T HN 0.424 nan 8.240 nan 0.000 0.496 142 I N 2.975 123.528 120.570 -0.029 0.000 2.312 142 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 142 I C -0.141 175.941 176.117 -0.060 0.000 1.031 142 I CA -0.794 60.487 61.300 -0.032 0.000 1.293 142 I CB 0.502 38.497 38.000 -0.008 0.000 1.403 142 I HN 0.533 nan 8.210 nan 0.000 0.484 143 N N 7.940 126.579 118.700 -0.103 0.000 2.426 143 N HA 0.373 5.112 4.740 -0.001 0.000 0.275 143 N C -0.500 174.904 175.510 -0.177 0.000 1.019 143 N CA -0.386 52.551 53.050 -0.188 0.000 0.941 143 N CB 2.107 40.404 38.487 -0.317 0.000 1.123 143 N HN 0.379 nan 8.380 nan 0.000 0.486 144 I N 3.833 124.342 120.570 -0.101 0.000 2.692 144 I HA 0.266 4.435 4.170 -0.001 0.000 0.285 144 I C -2.175 173.964 176.117 0.036 0.000 1.191 144 I CA -1.964 59.349 61.300 0.021 0.000 1.128 144 I CB 0.132 38.256 38.000 0.207 0.000 1.585 144 I HN 0.158 nan 8.210 nan 0.000 0.558 145 P HA 0.570 nan 4.420 nan 0.000 0.302 145 P C 0.093 177.531 177.300 0.229 0.000 1.307 145 P CA -0.036 63.103 63.100 0.066 0.000 0.754 145 P CB 1.689 33.458 31.700 0.115 0.000 1.298 146 G N -2.192 106.724 108.800 0.192 0.000 2.617 146 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.686 146 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.686 146 G C -1.211 173.766 174.900 0.127 0.000 1.214 146 G CA -0.472 44.717 45.100 0.148 0.000 0.796 146 G HN 0.724 nan 8.290 nan 0.000 0.654 147 C N 4.490 123.833 119.300 0.073 0.000 3.335 147 C HA 0.698 5.158 4.460 -0.001 0.000 0.217 147 C C -1.160 173.882 174.990 0.086 0.000 1.330 147 C CA -0.799 58.306 59.018 0.145 0.000 1.470 147 C CB -0.883 27.015 27.740 0.264 0.000 1.806 147 C HN 0.848 nan 8.230 nan 0.000 0.468 148 P HA 0.571 nan 4.420 nan 0.000 0.284 148 P C -2.875 174.518 177.300 0.156 0.000 1.287 148 P CA -1.387 61.781 63.100 0.113 0.000 0.824 148 P CB 0.575 32.334 31.700 0.098 0.000 1.180 149 P HA 0.048 nan 4.420 nan 0.000 0.274 149 P C -0.175 177.260 177.300 0.225 0.000 1.246 149 P CA -0.240 62.988 63.100 0.214 0.000 0.795 149 P CB 0.460 32.274 31.700 0.191 0.000 1.006 150 N N 1.626 120.418 118.700 0.154 0.000 2.520 150 N HA 0.061 4.801 4.740 -0.001 0.000 0.273 150 N C -1.297 174.211 175.510 -0.003 0.000 1.155 150 N CA -1.797 51.267 53.050 0.025 0.000 0.967 150 N CB 0.493 38.786 38.487 -0.323 0.000 1.092 150 N HN 0.214 nan 8.380 nan 0.000 0.457 151 P HA -0.145 nan 4.420 nan 0.000 0.217 151 P C 1.497 178.762 177.300 -0.060 0.000 1.148 151 P CA 1.211 64.348 63.100 0.061 0.000 0.828 151 P CB 0.319 32.048 31.700 0.048 0.000 0.783 152 I N -0.268 120.192 120.570 -0.184 0.000 2.286 152 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 152 I C 2.113 177.891 176.117 -0.566 0.000 1.115 152 I CA 1.359 62.486 61.300 -0.288 0.000 1.392 152 I CB -0.686 37.143 38.000 -0.284 0.000 1.065 152 I HN -0.045 nan 8.210 nan 0.000 0.418 153 N N 0.646 118.943 118.700 -0.671 0.000 2.173 153 N HA -0.135 4.604 4.740 -0.001 0.000 0.184 153 N C 1.730 176.947 175.510 -0.487 0.000 1.025 153 N CA 1.080 53.445 53.050 -1.140 0.000 0.852 153 N CB -0.602 37.508 38.487 -0.629 0.000 0.998 153 N HN 0.244 nan 8.380 nan 0.000 0.427 154 F N 2.013 121.808 119.950 -0.259 0.000 2.075 154 F HA -0.097 4.429 4.527 -0.001 0.000 0.297 154 F C 2.093 177.839 175.800 -0.091 0.000 1.113 154 F CA 1.002 58.934 58.000 -0.113 0.000 1.218 154 F CB -0.437 38.535 39.000 -0.046 0.000 0.984 154 F HN -0.226 nan 8.300 nan 0.000 0.472 155 V N 0.368 120.163 119.914 -0.198 0.000 2.358 155 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 155 V C 2.727 178.697 176.094 -0.206 0.000 1.047 155 V CA 1.886 64.035 62.300 -0.252 0.000 1.035 155 V CB -1.560 30.221 31.823 -0.070 0.000 0.658 155 V HN 0.554 nan 8.190 nan 0.000 0.452 156 G N -0.582 108.121 108.800 -0.162 0.000 2.422 156 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 156 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 156 G C 1.705 176.685 174.900 0.134 0.000 1.140 156 G CA 0.993 46.109 45.100 0.027 0.000 0.775 156 G HN 0.595 nan 8.290 nan 0.000 0.545 157 A N 0.083 122.930 122.820 0.045 0.000 1.897 157 A HA 0.195 4.514 4.320 -0.001 0.000 0.215 157 A C 2.567 180.102 177.584 -0.082 0.000 1.181 157 A CA 1.479 53.560 52.037 0.075 0.000 0.620 157 A CB -0.505 18.534 19.000 0.064 0.000 0.821 157 A HN 0.201 nan 8.150 nan 0.000 0.443 158 V N -0.351 119.389 119.914 -0.290 0.000 2.295 158 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 158 V C 2.585 178.553 176.094 -0.211 0.000 1.049 158 V CA 2.015 64.110 62.300 -0.342 0.000 1.024 158 V CB -0.727 30.773 31.823 -0.537 0.000 0.648 158 V HN 0.355 nan 8.190 nan 0.000 0.447 159 V N -0.390 119.441 119.914 -0.139 0.000 2.287 159 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 159 V C 2.447 178.509 176.094 -0.054 0.000 1.053 159 V CA 2.451 64.701 62.300 -0.084 0.000 1.027 159 V CB -0.865 30.933 31.823 -0.041 0.000 0.646 159 V HN 0.668 nan 8.190 nan 0.000 0.447 160 H N 0.016 119.040 119.070 -0.077 0.000 2.267 160 H HA -0.150 4.405 4.556 -0.001 0.000 0.297 160 H C 2.329 177.602 175.328 -0.092 0.000 1.080 160 H CA 2.428 58.442 56.048 -0.058 0.000 1.278 160 H CB -0.162 29.589 29.762 -0.019 0.000 1.365 160 H HN 0.257 nan 8.280 nan 0.000 0.489 161 V N 1.524 121.471 119.914 0.055 0.000 2.380 161 V HA -0.274 3.846 4.120 -0.001 0.000 0.251 161 V C 3.001 178.978 176.094 -0.194 0.000 1.063 161 V CA 1.709 63.983 62.300 -0.043 0.000 1.055 161 V CB -0.621 31.132 31.823 -0.117 0.000 0.657 161 V HN 0.326 nan 8.190 nan 0.000 0.455 162 L N 0.289 121.334 121.223 -0.297 0.000 2.156 162 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 162 L C 2.349 179.135 176.870 -0.139 0.000 1.095 162 L CA 1.884 56.550 54.840 -0.290 0.000 0.770 162 L CB -0.651 41.234 42.059 -0.290 0.000 0.914 162 L HN 0.607 nan 8.230 nan 0.000 0.439 163 T N -5.690 108.777 114.554 -0.146 0.000 3.003 163 T HA 0.172 4.521 4.350 -0.001 0.000 0.261 163 T C 1.426 176.025 174.700 -0.169 0.000 1.003 163 T CA -0.274 61.748 62.100 -0.129 0.000 0.917 163 T CB 0.481 69.280 68.868 -0.115 0.000 1.084 163 T HN 0.154 nan 8.240 nan 0.000 0.522 164 K N 0.089 120.333 120.400 -0.259 0.000 2.550 164 K HA 0.559 4.878 4.320 -0.001 0.000 0.205 164 K C 0.863 177.359 176.600 -0.174 0.000 1.429 164 K CA 0.222 56.328 56.287 -0.300 0.000 0.997 164 K CB 1.648 33.783 32.500 -0.608 0.000 1.328 164 K HN 0.422 nan 8.250 nan 0.000 0.546 165 G N 1.425 110.159 108.800 -0.110 0.000 2.334 165 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.315 165 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.315 165 G C -1.342 173.666 174.900 0.180 0.000 1.284 165 G CA -1.136 43.988 45.100 0.039 0.000 0.985 165 G HN 0.012 nan 8.290 nan 0.000 0.504 166 I N 2.834 123.486 120.570 0.137 0.000 2.556 166 I HA 0.276 4.445 4.170 -0.001 0.000 0.284 166 I C -1.346 174.830 176.117 0.098 0.000 1.114 166 I CA -1.197 60.171 61.300 0.114 0.000 1.418 166 I CB 0.838 38.871 38.000 0.056 0.000 1.394 166 I HN 0.317 nan 8.210 nan 0.000 0.552 167 P HA 0.178 nan 4.420 nan 0.000 0.276 167 P C -1.123 176.096 177.300 -0.136 0.000 1.244 167 P CA -0.556 62.374 63.100 -0.284 0.000 0.801 167 P CB 0.501 31.788 31.700 -0.688 0.000 1.006 168 D N 0.689 121.016 120.400 -0.121 0.000 2.455 168 D HA 0.165 4.804 4.640 -0.001 0.000 0.241 168 D C 0.163 176.416 176.300 -0.079 0.000 1.138 168 D CA 0.580 54.534 54.000 -0.077 0.000 0.877 168 D CB 0.128 40.886 40.800 -0.069 0.000 1.187 168 D HN 0.212 nan 8.370 nan 0.000 0.451 169 L N 1.563 122.754 121.223 -0.054 0.000 2.333 169 L HA 0.334 4.673 4.340 -0.001 0.000 0.269 169 L C 0.470 177.311 176.870 -0.047 0.000 1.010 169 L CA -1.256 53.556 54.840 -0.046 0.000 0.818 169 L CB 1.617 43.654 42.059 -0.036 0.000 1.306 169 L HN 0.330 nan 8.230 nan 0.000 0.430 170 D N -0.605 119.763 120.400 -0.053 0.000 2.440 170 D HA 0.020 4.660 4.640 -0.001 0.000 0.269 170 D C 1.124 177.391 176.300 -0.055 0.000 1.249 170 D CA -0.142 53.816 54.000 -0.071 0.000 1.055 170 D CB 0.446 41.176 40.800 -0.117 0.000 1.104 170 D HN 0.502 nan 8.370 nan 0.000 0.561 171 S N -1.363 114.298 115.700 -0.065 0.000 2.507 171 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 171 S C 0.611 175.199 174.600 -0.020 0.000 0.988 171 S CA 0.633 58.808 58.200 -0.042 0.000 0.944 171 S CB -0.960 62.211 63.200 -0.048 0.000 0.762 171 S HN 0.521 nan 8.310 nan 0.000 0.526 172 N N 0.549 119.237 118.700 -0.020 0.000 2.251 172 N HA 0.382 5.121 4.740 -0.001 0.000 0.217 172 N C 0.755 176.326 175.510 0.102 0.000 1.124 172 N CA 0.175 53.257 53.050 0.054 0.000 0.843 172 N CB 0.541 39.036 38.487 0.013 0.000 1.024 172 N HN 0.516 nan 8.380 nan 0.000 0.501 173 G N 1.385 110.199 108.800 0.023 0.000 2.153 173 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.252 173 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.252 173 G C -0.050 174.819 174.900 -0.051 0.000 0.994 173 G CA -0.010 45.086 45.100 -0.007 0.000 0.698 173 G HN 0.320 nan 8.290 nan 0.000 0.521 174 R N 0.293 120.747 120.500 -0.076 0.000 2.407 174 R HA 0.462 4.802 4.340 -0.001 0.000 0.303 174 R C -2.712 173.578 176.300 -0.017 0.000 0.981 174 R CA -2.110 53.891 56.100 -0.164 0.000 0.905 174 R CB 1.197 31.255 30.300 -0.402 0.000 1.099 174 R HN 0.028 nan 8.270 nan 0.000 0.459 175 P HA -0.010 nan 4.420 nan 0.000 0.266 175 P C -0.197 177.147 177.300 0.073 0.000 1.215 175 P CA 0.152 63.283 63.100 0.051 0.000 0.763 175 P CB 0.533 32.294 31.700 0.102 0.000 0.806 176 K N 2.403 122.780 120.400 -0.038 0.000 2.281 176 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 176 K C 1.607 178.120 176.600 -0.146 0.000 1.046 176 K CA 0.965 57.224 56.287 -0.046 0.000 0.938 176 K CB -0.426 32.032 32.500 -0.070 0.000 0.737 176 K HN 0.340 nan 8.250 nan 0.000 0.458 177 L N -0.101 120.912 121.223 -0.350 0.000 2.187 177 L HA -0.151 4.188 4.340 -0.001 0.000 0.213 177 L C 1.388 177.833 176.870 -0.708 0.000 1.100 177 L CA 1.743 56.212 54.840 -0.618 0.000 0.765 177 L CB -0.022 41.460 42.059 -0.962 0.000 0.904 177 L HN 0.098 nan 8.230 nan 0.000 0.437 178 F N -4.490 115.424 119.950 -0.061 0.000 2.740 178 F HA 0.143 4.669 4.527 -0.001 0.000 0.304 178 F C 0.798 176.362 175.800 -0.394 0.000 1.098 178 F CA -0.236 57.605 58.000 -0.265 0.000 1.258 178 F CB 0.145 38.901 39.000 -0.407 0.000 1.061 178 F HN -0.139 nan 8.300 nan 0.000 0.598 179 Y N -0.398 119.978 120.300 0.126 0.000 2.641 179 Y HA 0.371 4.920 4.550 -0.001 0.000 0.248 179 Y C 1.979 177.956 175.900 0.128 0.000 1.170 179 Y CA -0.420 57.768 58.100 0.146 0.000 1.201 179 Y CB 0.110 38.652 38.460 0.136 0.000 1.232 179 Y HN 0.022 nan 8.280 nan 0.000 0.537 180 G N 0.036 108.931 108.800 0.158 0.000 2.509 180 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.218 180 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.218 180 G C 0.421 175.460 174.900 0.230 0.000 1.124 180 G CA 0.453 45.623 45.100 0.117 0.000 0.776 180 G HN 0.307 nan 8.290 nan 0.000 0.547 181 E N -0.855 119.484 120.200 0.232 0.000 2.277 181 E HA 0.497 4.846 4.350 -0.001 0.000 0.266 181 E C -0.692 175.928 176.600 0.033 0.000 0.901 181 E CA -0.817 55.672 56.400 0.148 0.000 0.782 181 E CB 2.224 31.929 29.700 0.009 0.000 1.228 181 E HN -0.029 nan 8.360 nan 0.000 0.424 182 L N 2.360 123.443 121.223 -0.234 0.000 2.426 182 L HA 0.013 4.352 4.340 -0.001 0.000 0.271 182 L C 1.536 178.299 176.870 -0.179 0.000 1.169 182 L CA -0.212 54.384 54.840 -0.407 0.000 0.836 182 L CB 0.611 42.420 42.059 -0.418 0.000 1.112 182 L HN 0.554 nan 8.230 nan 0.000 0.465 183 V N 1.589 121.429 119.914 -0.124 0.000 2.278 183 V HA -0.367 3.753 4.120 -0.001 0.000 0.251 183 V C 2.273 178.348 176.094 -0.031 0.000 1.062 183 V CA 2.437 64.697 62.300 -0.067 0.000 1.038 183 V CB -0.868 30.989 31.823 0.057 0.000 0.646 183 V HN 0.952 nan 8.190 nan 0.000 0.447 184 H N 0.288 119.291 119.070 -0.112 0.000 2.422 184 H HA -0.169 4.386 4.556 -0.001 0.000 0.298 184 H C 1.909 177.141 175.328 -0.161 0.000 1.098 184 H CA 1.989 57.954 56.048 -0.138 0.000 1.315 184 H CB -0.245 29.369 29.762 -0.247 0.000 1.382 184 H HN 0.413 nan 8.280 nan 0.000 0.523 185 D N -0.556 119.717 120.400 -0.211 0.000 2.312 185 D HA -0.071 4.569 4.640 -0.001 0.000 0.211 185 D C 0.744 176.919 176.300 -0.209 0.000 0.964 185 D CA 0.634 54.492 54.000 -0.238 0.000 0.877 185 D CB -0.030 40.685 40.800 -0.141 0.000 0.924 185 D HN 0.461 nan 8.370 nan 0.000 0.515 186 N N -0.323 118.263 118.700 -0.190 0.000 2.204 186 N HA 0.010 4.749 4.740 -0.001 0.000 0.219 186 N C -0.279 175.142 175.510 -0.148 0.000 1.151 186 N CA -0.154 52.792 53.050 -0.174 0.000 0.867 186 N CB 0.620 38.987 38.487 -0.200 0.000 1.043 186 N HN 0.057 nan 8.380 nan 0.000 0.516 187 C N 2.518 121.759 119.300 -0.099 0.000 2.632 187 C HA 0.233 4.692 4.460 -0.001 0.000 0.415 187 C C -0.858 174.186 174.990 0.090 0.000 1.332 187 C CA -1.242 57.843 59.018 0.111 0.000 1.874 187 C CB 0.502 28.363 27.740 0.202 0.000 2.596 187 C HN 0.242 nan 8.230 nan 0.000 0.590 188 P HA -0.028 nan 4.420 nan 0.000 0.228 188 P C 1.050 178.411 177.300 0.102 0.000 1.151 188 P CA 1.162 64.334 63.100 0.119 0.000 0.770 188 P CB -0.081 31.725 31.700 0.177 0.000 0.786 189 R N -1.260 119.336 120.500 0.160 0.000 2.310 189 R HA 0.109 4.448 4.340 -0.001 0.000 0.202 189 R C 1.756 178.123 176.300 0.112 0.000 0.933 189 R CA -0.173 56.038 56.100 0.185 0.000 1.054 189 R CB -0.694 29.767 30.300 0.267 0.000 0.985 189 R HN 0.148 nan 8.270 nan 0.000 0.489 190 L N 2.230 123.460 121.223 0.013 0.000 2.064 190 L HA -0.165 4.174 4.340 -0.001 0.000 0.216 190 L C -1.016 175.853 176.870 -0.001 0.000 1.077 190 L CA 2.164 56.969 54.840 -0.058 0.000 0.766 190 L CB -0.875 41.064 42.059 -0.200 0.000 0.890 190 L HN 0.017 nan 8.230 nan 0.000 0.435 191 P HA -0.176 nan 4.420 nan 0.000 0.216 191 P C 1.336 178.513 177.300 -0.204 0.000 1.153 191 P CA 1.687 64.682 63.100 -0.175 0.000 0.858 191 P CB -0.227 31.304 31.700 -0.282 0.000 0.789 192 H N -2.088 116.906 119.070 -0.127 0.000 2.321 192 H HA -0.118 4.437 4.556 -0.001 0.000 0.300 192 H C 2.001 177.120 175.328 -0.347 0.000 1.087 192 H CA 1.181 57.041 56.048 -0.313 0.000 1.319 192 H CB -1.326 28.253 29.762 -0.306 0.000 1.379 192 H HN 0.138 nan 8.280 nan 0.000 0.501 193 F N 2.057 121.930 119.950 -0.128 0.000 2.065 193 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 193 F C 2.381 178.107 175.800 -0.124 0.000 1.112 193 F CA 1.826 59.771 58.000 -0.093 0.000 1.212 193 F CB -0.091 39.011 39.000 0.170 0.000 0.975 193 F HN 0.136 nan 8.300 nan 0.000 0.476 194 E N -0.065 120.218 120.200 0.138 0.000 2.118 194 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 194 E C 1.916 178.440 176.600 -0.127 0.000 0.992 194 E CA 1.006 57.425 56.400 0.032 0.000 0.804 194 E CB -0.382 29.348 29.700 0.051 0.000 0.741 194 E HN 0.480 nan 8.360 nan 0.000 0.458 195 A N 0.357 123.064 122.820 -0.189 0.000 2.278 195 A HA 0.144 4.463 4.320 -0.001 0.000 0.212 195 A C 0.637 178.038 177.584 -0.305 0.000 1.213 195 A CA 0.059 51.971 52.037 -0.209 0.000 0.840 195 A CB 0.109 18.997 19.000 -0.186 0.000 0.866 195 A HN 0.045 nan 8.150 nan 0.000 0.489 196 S N -0.371 115.042 115.700 -0.478 0.000 3.749 196 S HA -0.138 4.331 4.470 -0.001 0.000 0.348 196 S C -0.304 173.838 174.600 -0.763 0.000 1.045 196 S CA 1.086 58.916 58.200 -0.617 0.000 1.051 196 S CB -1.423 61.682 63.200 -0.158 0.000 0.898 196 S HN 0.811 nan 8.310 nan 0.000 0.472 197 E N 0.395 119.980 120.200 -1.025 0.000 2.173 197 E HA 0.460 4.809 4.350 -0.001 0.000 0.249 197 E C -0.700 175.445 176.600 -0.758 0.000 0.923 197 E CA -0.204 55.658 56.400 -0.897 0.000 0.754 197 E CB 0.553 29.468 29.700 -1.307 0.000 1.177 197 E HN 0.323 nan 8.360 nan 0.000 0.430 198 F N 0.942 120.936 119.950 0.073 0.000 2.495 198 F HA 0.505 5.031 4.527 -0.001 0.000 0.327 198 F C 0.473 176.390 175.800 0.195 0.000 1.103 198 F CA -1.287 56.799 58.000 0.143 0.000 0.949 198 F CB 1.418 40.470 39.000 0.086 0.000 1.142 198 F HN 0.267 nan 8.300 nan 0.000 0.457 199 A N 4.389 127.392 122.820 0.306 0.000 2.451 199 A HA 0.375 4.694 4.320 -0.001 0.000 0.266 199 A C -1.698 175.894 177.584 0.013 0.000 1.119 199 A CA -1.056 51.035 52.037 0.091 0.000 0.786 199 A CB -0.156 18.833 19.000 -0.018 0.000 1.061 199 A HN 0.576 nan 8.150 nan 0.000 0.503 200 P HA 0.016 nan 4.420 nan 0.000 0.240 200 P C 0.172 177.395 177.300 -0.127 0.000 1.190 200 P CA 1.075 64.146 63.100 -0.047 0.000 0.781 200 P CB 0.186 31.877 31.700 -0.014 0.000 0.931 201 S N -2.501 113.091 115.700 -0.180 0.000 2.636 201 S HA 0.364 4.833 4.470 -0.001 0.000 0.268 201 S C 0.038 174.470 174.600 -0.279 0.000 1.159 201 S CA -0.632 57.426 58.200 -0.237 0.000 0.815 201 S CB -0.184 62.958 63.200 -0.096 0.000 1.130 201 S HN -0.231 nan 8.310 nan 0.000 0.471 202 F N 1.927 121.857 119.950 -0.033 0.000 2.512 202 F HA 0.122 4.648 4.527 -0.001 0.000 0.296 202 F C 2.241 178.021 175.800 -0.033 0.000 1.110 202 F CA 1.171 59.152 58.000 -0.031 0.000 1.446 202 F CB -0.049 38.927 39.000 -0.040 0.000 1.092 202 F HN 0.813 nan 8.300 nan 0.000 0.554 203 D N -0.481 119.982 120.400 0.106 0.000 2.349 203 D HA -0.018 4.621 4.640 -0.001 0.000 0.215 203 D C 0.809 177.109 176.300 -0.000 0.000 1.016 203 D CA 0.369 54.398 54.000 0.049 0.000 0.870 203 D CB -0.450 40.370 40.800 0.033 0.000 0.917 203 D HN 0.259 nan 8.370 nan 0.000 0.524 204 S N 0.393 116.076 115.700 -0.027 0.000 2.584 204 S HA 0.014 4.483 4.470 -0.001 0.000 0.270 204 S C 1.116 175.658 174.600 -0.096 0.000 1.346 204 S CA -0.501 57.660 58.200 -0.065 0.000 1.018 204 S CB 1.765 64.915 63.200 -0.084 0.000 0.899 204 S HN -0.043 nan 8.310 nan 0.000 0.542 205 E N 1.453 121.579 120.200 -0.124 0.000 2.150 205 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 205 E C 1.786 178.199 176.600 -0.311 0.000 0.985 205 E CA 1.234 57.533 56.400 -0.169 0.000 0.814 205 E CB -0.376 29.235 29.700 -0.148 0.000 0.752 205 E HN 0.809 nan 8.360 nan 0.000 0.466 206 E N 1.269 121.231 120.200 -0.398 0.000 2.085 206 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 206 E C 2.019 178.362 176.600 -0.429 0.000 0.994 206 E CA 1.438 57.408 56.400 -0.716 0.000 0.801 206 E CB -0.274 29.163 29.700 -0.438 0.000 0.743 206 E HN 0.273 nan 8.360 nan 0.000 0.453 207 A N 1.297 124.003 122.820 -0.189 0.000 1.883 207 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 207 A C 1.891 179.443 177.584 -0.053 0.000 1.186 207 A CA 1.836 53.835 52.037 -0.063 0.000 0.624 207 A CB -0.398 18.602 19.000 0.001 0.000 0.822 207 A HN 0.113 nan 8.150 nan 0.000 0.444 208 K N -0.171 120.178 120.400 -0.086 0.000 2.147 208 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 208 K C 1.613 178.169 176.600 -0.072 0.000 1.049 208 K CA 1.432 57.683 56.287 -0.060 0.000 0.936 208 K CB -0.144 32.317 32.500 -0.065 0.000 0.722 208 K HN 0.374 nan 8.250 nan 0.000 0.446 209 K N 0.010 120.309 120.400 -0.168 0.000 2.487 209 K HA 0.013 4.332 4.320 -0.001 0.000 0.192 209 K C 0.508 177.108 176.600 -0.001 0.000 1.027 209 K CA 0.476 56.679 56.287 -0.139 0.000 1.054 209 K CB 0.388 32.680 32.500 -0.346 0.000 0.824 209 K HN 0.373 nan 8.250 nan 0.000 0.510 210 G N 1.812 110.619 108.800 0.012 0.000 2.225 210 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.264 210 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.264 210 G C -0.010 174.981 174.900 0.153 0.000 1.060 210 G CA -0.302 44.865 45.100 0.112 0.000 0.833 210 G HN 0.262 nan 8.290 nan 0.000 0.498 211 F N -1.007 118.801 119.950 -0.236 0.000 2.435 211 F HA 0.368 4.894 4.527 -0.001 0.000 0.316 211 F C 1.924 177.694 175.800 -0.050 0.000 1.220 211 F CA -0.430 57.333 58.000 -0.395 0.000 1.241 211 F CB 0.527 39.343 39.000 -0.306 0.000 1.234 211 F HN 0.340 nan 8.300 nan 0.000 0.569 212 C N 2.891 122.301 119.300 0.184 0.000 2.679 212 C HA 0.137 4.596 4.460 -0.001 0.000 0.417 212 C C 1.173 176.394 174.990 0.384 0.000 1.302 212 C CA -0.481 58.738 59.018 0.334 0.000 1.973 212 C CB -0.787 27.208 27.740 0.426 0.000 2.715 212 C HN 0.747 nan 8.230 nan 0.000 0.628 213 L N 4.795 126.223 121.223 0.340 0.000 2.700 213 L HA 0.132 4.471 4.340 -0.001 0.000 0.234 213 L C 1.469 178.490 176.870 0.252 0.000 1.156 213 L CA 0.035 55.011 54.840 0.225 0.000 0.946 213 L CB -0.773 41.372 42.059 0.143 0.000 1.216 213 L HN 0.914 nan 8.230 nan 0.000 0.493 214 Y N 1.619 122.077 120.300 0.264 0.000 2.151 214 Y HA -0.354 4.195 4.550 -0.001 0.000 0.284 214 Y C 2.582 178.446 175.900 -0.060 0.000 1.166 214 Y CA 2.099 60.281 58.100 0.136 0.000 1.163 214 Y CB 0.312 38.914 38.460 0.237 0.000 0.974 214 Y HN 0.322 nan 8.280 nan 0.000 0.511 215 E N 0.128 120.245 120.200 -0.139 0.000 2.347 215 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 215 E C 1.159 177.649 176.600 -0.183 0.000 1.008 215 E CA 0.655 56.887 56.400 -0.280 0.000 0.852 215 E CB -0.171 29.395 29.700 -0.224 0.000 0.783 215 E HN 0.581 nan 8.360 nan 0.000 0.505 216 L N -0.257 120.893 121.223 -0.122 0.000 2.685 216 L HA 0.322 4.661 4.340 -0.001 0.000 0.233 216 L C 1.069 177.948 176.870 0.015 0.000 1.173 216 L CA 0.339 55.119 54.840 -0.100 0.000 0.961 216 L CB 0.564 42.438 42.059 -0.308 0.000 1.217 216 L HN 0.327 nan 8.230 nan 0.000 0.478 217 G N -0.821 107.934 108.800 -0.074 0.000 2.159 217 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.227 217 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.227 217 G C 0.338 175.224 174.900 -0.023 0.000 0.986 217 G CA -0.113 44.948 45.100 -0.065 0.000 0.651 217 G HN 0.346 nan 8.290 nan 0.000 0.523 218 C N 1.471 120.789 119.300 0.030 0.000 2.590 218 C HA 0.499 4.958 4.460 -0.001 0.000 0.411 218 C C 1.538 176.615 174.990 0.145 0.000 1.420 218 C CA 0.314 59.404 59.018 0.119 0.000 1.643 218 C CB 0.114 27.978 27.740 0.206 0.000 2.528 218 C HN 0.362 nan 8.230 nan 0.000 0.606 219 K N 4.316 124.787 120.400 0.118 0.000 2.397 219 K HA 0.152 4.471 4.320 -0.001 0.000 0.202 219 K C 1.873 178.526 176.600 0.088 0.000 1.022 219 K CA 0.687 57.036 56.287 0.104 0.000 1.141 219 K CB -0.367 32.187 32.500 0.090 0.000 0.857 219 K HN 0.995 nan 8.250 nan 0.000 0.514 220 G N 3.093 111.964 108.800 0.119 0.000 2.556 220 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 220 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 220 G C -1.063 173.839 174.900 0.004 0.000 1.156 220 G CA 0.744 45.913 45.100 0.116 0.000 0.766 220 G HN 0.288 nan 8.290 nan 0.000 0.583 221 P HA 0.018 nan 4.420 nan 0.000 0.222 221 P C 1.506 178.717 177.300 -0.149 0.000 1.147 221 P CA 1.386 64.305 63.100 -0.300 0.000 0.790 221 P CB -0.004 31.395 31.700 -0.502 0.000 0.780 222 V N -6.521 113.354 119.914 -0.065 0.000 3.319 222 V HA 0.313 4.432 4.120 -0.001 0.000 0.317 222 V C 0.188 176.271 176.094 -0.018 0.000 1.411 222 V CA -0.034 62.249 62.300 -0.027 0.000 1.112 222 V CB -0.549 31.298 31.823 0.039 0.000 1.031 222 V HN -0.170 nan 8.190 nan 0.000 0.448 223 T N 1.344 115.851 114.554 -0.078 0.000 2.786 223 T HA 0.600 4.950 4.350 -0.001 0.000 0.283 223 T C -1.091 173.570 174.700 -0.064 0.000 0.992 223 T CA -0.037 62.064 62.100 0.001 0.000 0.954 223 T CB 0.954 69.838 68.868 0.027 0.000 0.934 223 T HN 0.304 nan 8.240 nan 0.000 0.440 224 Y N 3.627 123.984 120.300 0.095 0.000 2.350 224 Y HA 0.589 5.138 4.550 -0.002 0.000 0.340 224 Y C 0.867 176.879 175.900 0.187 0.000 1.006 224 Y CA -0.154 58.021 58.100 0.125 0.000 1.166 224 Y CB 0.791 39.338 38.460 0.146 0.000 1.168 224 Y HN 0.562 nan 8.280 nan 0.000 0.502 225 N N 1.137 119.939 118.700 0.170 0.000 3.951 225 N HA 0.021 4.760 4.740 -0.001 0.000 0.222 225 N C -1.080 174.364 175.510 -0.110 0.000 1.352 225 N CA -0.559 52.498 53.050 0.011 0.000 0.852 225 N CB 0.650 39.184 38.487 0.079 0.000 1.444 225 N HN 0.569 nan 8.380 nan 0.000 0.473 226 N N -0.461 118.112 118.700 -0.212 0.000 2.204 226 N HA 0.125 4.864 4.740 -0.001 0.000 0.219 226 N C 0.946 176.261 175.510 -0.326 0.000 1.151 226 N CA -0.054 52.854 53.050 -0.236 0.000 0.867 226 N CB -0.923 37.443 38.487 -0.202 0.000 1.043 226 N HN 0.469 nan 8.380 nan 0.000 0.516 227 C N 1.420 120.536 119.300 -0.307 0.000 2.349 227 C HA -0.125 4.335 4.460 -0.001 0.000 0.274 227 C C -0.144 174.400 174.990 -0.745 0.000 1.178 227 C CA 1.361 60.169 59.018 -0.351 0.000 1.769 227 C CB -1.405 26.373 27.740 0.062 0.000 2.047 227 C HN 0.433 nan 8.230 nan 0.000 0.448 228 P HA -0.079 nan 4.420 nan 0.000 0.223 228 P C 1.254 178.167 177.300 -0.645 0.000 1.151 228 P CA 1.559 63.787 63.100 -1.452 0.000 0.787 228 P CB -0.170 30.733 31.700 -1.327 0.000 0.788 229 K N 0.534 120.657 120.400 -0.462 0.000 2.098 229 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 229 K C 1.742 178.198 176.600 -0.240 0.000 1.051 229 K CA 1.331 57.449 56.287 -0.282 0.000 0.957 229 K CB 0.053 32.422 32.500 -0.219 0.000 0.738 229 K HN 0.049 nan 8.250 nan 0.000 0.447 230 V N -1.443 118.299 119.914 -0.286 0.000 3.635 230 V HA 0.281 4.400 4.120 -0.001 0.000 0.266 230 V C 0.489 176.427 176.094 -0.259 0.000 1.316 230 V CA -0.475 61.679 62.300 -0.245 0.000 1.060 230 V CB -0.558 31.116 31.823 -0.249 0.000 0.820 230 V HN 0.215 nan 8.190 nan 0.000 0.447 231 L N -1.420 119.612 121.223 -0.319 0.000 0.596 231 L HA -0.192 4.147 4.340 -0.001 0.000 0.356 231 L C -0.505 176.167 176.870 -0.331 0.000 0.994 231 L CA 0.374 55.106 54.840 -0.180 0.000 1.223 231 L CB -1.113 40.941 42.059 -0.008 0.000 0.044 231 L HN 0.293 nan 8.230 nan 0.000 0.093 232 F N -0.182 119.803 119.950 0.058 0.000 2.458 232 F HA 0.368 4.894 4.527 -0.001 0.000 0.330 232 F C 1.054 176.877 175.800 0.038 0.000 1.082 232 F CA -0.061 57.964 58.000 0.042 0.000 0.995 232 F CB 1.255 40.292 39.000 0.062 0.000 1.170 232 F HN 0.597 nan 8.300 nan 0.000 0.478 233 N N 0.747 119.564 118.700 0.196 0.000 2.693 233 N HA -0.307 4.432 4.740 -0.001 0.000 0.249 233 N C -0.065 175.494 175.510 0.081 0.000 1.119 233 N CA 0.906 54.030 53.050 0.123 0.000 0.717 233 N CB -1.179 37.390 38.487 0.137 0.000 1.071 233 N HN 0.641 nan 8.380 nan 0.000 0.555 234 Q N -3.826 116.003 119.800 0.049 0.000 2.406 234 Q HA -0.218 4.121 4.340 -0.001 0.000 0.236 234 Q C 0.768 176.803 176.000 0.059 0.000 0.799 234 Q CA 1.559 57.382 55.803 0.032 0.000 1.286 234 Q CB -1.728 27.025 28.738 0.024 0.000 1.615 234 Q HN 0.818 nan 8.270 nan 0.000 0.621 235 V N -6.383 113.589 119.914 0.097 0.000 3.359 235 V HA 0.527 4.646 4.120 -0.001 0.000 0.270 235 V C 0.448 176.630 176.094 0.147 0.000 1.583 235 V CA 0.439 62.802 62.300 0.105 0.000 1.019 235 V CB 1.017 32.893 31.823 0.089 0.000 0.831 235 V HN 0.221 nan 8.190 nan 0.000 0.426 236 N N -0.116 118.711 118.700 0.212 0.000 3.227 236 N HA 0.471 5.210 4.740 -0.001 0.000 0.241 236 N C -2.401 173.400 175.510 0.485 0.000 1.480 236 N CA 0.194 53.413 53.050 0.281 0.000 0.886 236 N CB 2.284 40.874 38.487 0.171 0.000 1.406 236 N HN 0.480 nan 8.380 nan 0.000 0.514 237 W N -0.240 121.157 121.300 0.161 0.000 3.059 237 W HA 0.441 5.100 4.660 -0.001 0.000 0.329 237 W C -2.637 173.948 176.519 0.110 0.000 1.246 237 W CA -0.984 56.488 57.345 0.211 0.000 1.190 237 W CB -0.458 29.160 29.460 0.264 0.000 1.423 237 W HN 0.325 nan 8.180 nan 0.000 0.571 238 P HA -0.223 nan 4.420 nan 0.000 0.216 238 P C 1.803 178.826 177.300 -0.462 0.000 1.157 238 P CA 2.526 65.504 63.100 -0.204 0.000 0.880 238 P CB 0.286 31.938 31.700 -0.080 0.000 0.791 239 V N -0.500 118.763 119.914 -1.086 0.000 2.515 239 V HA -0.243 3.876 4.120 -0.001 0.000 0.250 239 V C 2.642 178.337 176.094 -0.665 0.000 1.058 239 V CA 1.758 63.525 62.300 -0.888 0.000 1.064 239 V CB -1.183 30.010 31.823 -1.049 0.000 0.675 239 V HN 0.203 nan 8.190 nan 0.000 0.461 240 Q N 0.314 119.560 119.800 -0.923 0.000 2.170 240 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 240 Q C 1.867 177.772 176.000 -0.160 0.000 0.976 240 Q CA 1.703 57.307 55.803 -0.332 0.000 0.858 240 Q CB -0.201 28.458 28.738 -0.131 0.000 0.907 240 Q HN 0.629 nan 8.270 nan 0.000 0.433 241 A N -0.434 122.277 122.820 -0.181 0.000 2.291 241 A HA 0.326 4.645 4.320 -0.001 0.000 0.220 241 A C 1.241 178.808 177.584 -0.028 0.000 1.262 241 A CA 0.652 52.646 52.037 -0.071 0.000 0.867 241 A CB -0.569 18.394 19.000 -0.061 0.000 0.888 241 A HN 0.609 nan 8.150 nan 0.000 0.487 242 G N -1.160 107.619 108.800 -0.036 0.000 2.148 242 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 242 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 242 G C 0.060 175.056 174.900 0.161 0.000 0.981 242 G CA 0.463 45.600 45.100 0.062 0.000 0.670 242 G HN 0.824 nan 8.290 nan 0.000 0.528 243 H N 1.063 120.132 119.070 -0.002 0.000 2.495 243 H HA 0.484 5.039 4.556 -0.001 0.000 0.348 243 H C -2.399 172.950 175.328 0.035 0.000 1.113 243 H CA -1.493 54.591 56.048 0.059 0.000 1.195 243 H CB 2.684 32.407 29.762 -0.064 0.000 1.521 243 H HN 0.128 nan 8.280 nan 0.000 0.509 244 P HA -0.054 nan 4.420 nan 0.000 0.269 244 P C 0.230 177.605 177.300 0.125 0.000 1.209 244 P CA -0.197 62.930 63.100 0.045 0.000 0.776 244 P CB 0.774 32.472 31.700 -0.004 0.000 0.876 245 C N 3.750 123.107 119.300 0.094 0.000 2.642 245 C HA 0.045 4.504 4.460 -0.001 0.000 0.420 245 C C 2.140 177.145 174.990 0.024 0.000 1.349 245 C CA 0.017 59.084 59.018 0.082 0.000 1.821 245 C CB -1.720 26.106 27.740 0.144 0.000 2.637 245 C HN 0.513 nan 8.230 nan 0.000 0.605 246 L N 4.591 125.767 121.223 -0.079 0.000 2.477 246 L HA 0.255 4.594 4.340 -0.001 0.000 0.220 246 L C 1.981 178.846 176.870 -0.009 0.000 1.106 246 L CA 0.899 55.669 54.840 -0.115 0.000 0.851 246 L CB -0.572 41.207 42.059 -0.466 0.000 0.994 246 L HN 1.089 nan 8.230 nan 0.000 0.462 247 G N 0.135 108.861 108.800 -0.123 0.000 2.142 247 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.225 247 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.225 247 G C 0.834 175.426 174.900 -0.513 0.000 1.015 247 G CA 0.202 45.220 45.100 -0.137 0.000 0.716 247 G HN 0.496 nan 8.290 nan 0.000 0.508 248 C N -0.061 118.755 119.300 -0.807 0.000 2.466 248 C HA 0.396 4.855 4.460 -0.001 0.000 0.283 248 C C 2.685 177.243 174.990 -0.721 0.000 1.472 248 C CA 1.314 59.397 59.018 -1.559 0.000 1.765 248 C CB -1.041 26.129 27.740 -0.950 0.000 1.724 248 C HN 1.254 nan 8.230 nan 0.000 0.560 249 S N -0.640 114.913 115.700 -0.245 0.000 2.605 249 S HA 0.203 4.672 4.470 -0.001 0.000 0.217 249 S C 0.103 174.771 174.600 0.114 0.000 0.958 249 S CA -0.032 58.202 58.200 0.057 0.000 0.919 249 S CB -0.331 63.017 63.200 0.248 0.000 0.780 249 S HN 0.696 nan 8.310 nan 0.000 0.507 250 E N 2.658 122.873 120.200 0.024 0.000 2.214 250 E HA 0.425 4.774 4.350 -0.001 0.000 0.274 250 E C -2.923 173.698 176.600 0.036 0.000 0.977 250 E CA -2.892 53.527 56.400 0.033 0.000 0.827 250 E CB 0.642 30.373 29.700 0.052 0.000 1.130 250 E HN 0.118 nan 8.360 nan 0.000 0.394 251 P HA -0.012 nan 4.420 nan 0.000 0.264 251 P C -0.531 176.763 177.300 -0.011 0.000 1.193 251 P CA 0.357 63.208 63.100 -0.416 0.000 0.763 251 P CB 0.274 31.521 31.700 -0.756 0.000 0.810 252 D N 1.042 121.525 120.400 0.138 0.000 2.945 252 D HA -0.225 4.414 4.640 -0.001 0.000 0.225 252 D C 0.721 177.056 176.300 0.059 0.000 1.158 252 D CA 0.792 54.860 54.000 0.113 0.000 0.805 252 D CB -1.742 39.094 40.800 0.059 0.000 1.098 252 D HN 0.543 nan 8.370 nan 0.000 0.426 253 F N -1.965 117.965 119.950 -0.033 0.000 2.269 253 F HA -0.036 4.491 4.527 -0.001 0.000 0.301 253 F C 2.139 177.853 175.800 -0.143 0.000 1.082 253 F CA 0.389 58.317 58.000 -0.120 0.000 1.360 253 F CB -0.901 37.995 39.000 -0.174 0.000 1.041 253 F HN 0.041 nan 8.300 nan 0.000 0.512 254 W N 1.429 122.302 121.300 -0.711 0.000 2.341 254 W HA -0.173 4.486 4.660 -0.001 0.000 0.283 254 W C 1.557 177.906 176.519 -0.283 0.000 1.215 254 W CA 1.310 58.353 57.345 -0.504 0.000 1.211 254 W CB -0.283 28.917 29.460 -0.434 0.000 1.131 254 W HN 0.092 nan 8.180 nan 0.000 0.552 255 D N -2.394 118.002 120.400 -0.007 0.000 2.454 255 D HA -0.011 4.629 4.640 -0.001 0.000 0.214 255 D C 2.060 178.337 176.300 -0.038 0.000 1.088 255 D CA 1.474 55.462 54.000 -0.019 0.000 0.855 255 D CB -0.130 40.678 40.800 0.013 0.000 1.025 255 D HN 0.166 nan 8.370 nan 0.000 0.502 256 T N -2.220 112.321 114.554 -0.022 0.000 3.037 256 T HA 0.102 4.452 4.350 -0.001 0.000 0.251 256 T C 1.472 176.164 174.700 -0.015 0.000 1.079 256 T CA 0.171 62.267 62.100 -0.007 0.000 1.067 256 T CB 0.229 69.112 68.868 0.024 0.000 0.948 256 T HN -0.140 nan 8.240 nan 0.000 0.496 257 M N 2.511 122.090 119.600 -0.036 0.000 2.306 257 M HA 0.268 4.748 4.480 -0.001 0.000 0.292 257 M C 0.436 176.612 176.300 -0.206 0.000 1.018 257 M CA 0.202 55.494 55.300 -0.014 0.000 1.007 257 M CB 0.269 32.976 32.600 0.178 0.000 1.510 257 M HN 0.373 nan 8.290 nan 0.000 0.537 258 T N -0.529 113.806 114.554 -0.365 0.000 2.934 258 T HA 0.636 4.986 4.350 -0.001 0.000 0.283 258 T C -2.564 172.006 174.700 -0.218 0.000 1.005 258 T CA -1.636 60.157 62.100 -0.510 0.000 1.041 258 T CB 0.925 69.439 68.868 -0.590 0.000 1.042 258 T HN -0.046 nan 8.240 nan 0.000 0.505 259 P HA 0.167 nan 4.420 nan 0.000 0.266 259 P C 0.084 177.313 177.300 -0.118 0.000 1.195 259 P CA -0.358 62.664 63.100 -0.130 0.000 0.768 259 P CB 0.174 31.877 31.700 0.004 0.000 0.838 260 F N 0.283 120.229 119.950 -0.006 0.000 2.234 260 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 260 F C 1.526 177.163 175.800 -0.271 0.000 1.087 260 F CA 1.330 59.230 58.000 -0.167 0.000 1.340 260 F CB -0.831 37.998 39.000 -0.284 0.000 1.031 260 F HN 0.387 nan 8.300 nan 0.000 0.500 261 Y N -0.209 120.229 120.300 0.230 0.000 2.532 261 Y HA 0.234 4.783 4.550 -0.002 0.000 0.283 261 Y C 0.314 176.233 175.900 0.031 0.000 1.181 261 Y CA -0.321 57.863 58.100 0.140 0.000 1.256 261 Y CB -0.533 38.029 38.460 0.170 0.000 1.112 261 Y HN 0.023 nan 8.280 nan 0.000 0.521 262 E N -0.751 119.499 120.200 0.083 0.000 2.392 262 E HA 0.289 4.638 4.350 -0.001 0.000 0.269 262 E C -0.111 176.436 176.600 -0.087 0.000 0.924 262 E CA -0.703 55.689 56.400 -0.013 0.000 0.784 262 E CB 1.389 31.089 29.700 -0.000 0.000 1.292 262 E HN -0.031 nan 8.360 nan 0.000 0.447 263 Q N -0.074 119.633 119.800 -0.155 0.000 2.219 263 Q HA 0.226 4.566 4.340 -0.001 0.000 0.209 263 Q C 0.299 176.232 176.000 -0.111 0.000 0.854 263 Q CA -0.061 55.629 55.803 -0.190 0.000 0.960 263 Q CB 1.403 29.922 28.738 -0.365 0.000 1.116 263 Q HN 0.600 nan 8.270 nan 0.000 0.500 264 G N 0.000 108.753 108.800 -0.079 0.000 5.446 264 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 264 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 264 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925